mammos_dft.db#

Functions for reading tables.

Functions

find_materials(**kwargs)

Find materials in database.

get_micromagnetic_properties([...])

Get micromagnetic intrinsic properties at 0K temperature from table.

Classes

MicromagneticProperties(Ms_0, Ku_0)

Result object containing micromagnetic properties.
class mammos_dft.db.MicromagneticProperties(Ms_0, Ku_0)[source]#

Result object containing micromagnetic properties.

Parameters:
Ku_0: Entity#

Uniaxial anisotropy constant K1 at T=0K.

Ms_0: Entity#

Saturation magnetisation at T=0K.

mammos_dft.db.find_materials(**kwargs)[source]#

Find materials in database.

This function retrieves one or known materials from the database db.csv by filtering for any requirements given in kwargs.

Parameters:

kwargs – Selection criteria.

Returns:

Dataframe containing materials with requested qualities. Possibly empty.

Return type:

DataFrame

mammos_dft.db.get_micromagnetic_properties(chemical_formula=None, space_group_name=None, space_group_number=None, cell_length_a=None, cell_length_b=None, cell_length_c=None, cell_angle_alpha=None, cell_angle_beta=None, cell_angle_gamma=None, cell_volume=None, ICSD_label=None, OQMD_label=None, print_info=False)[source]#

Get micromagnetic intrinsic properties at 0K temperature from table.

Given certain material information, this function searches and retrieves the following values from a local database:

  • Ms_0: spontaneous magnetisation at temperature 0K expressed in A/m.

  • K_0: magnetocrystalline anisotropy at temperature 0K expressed in J/m^3.

Parameters:

  • chemical_formula (str | None) – Chemical formula.

  • space_group_name (str | None) – Space group name.

  • space_group_number (int | None) – Space group number.

  • cell_length_a (float | None) – Cell length a.

  • cell_length_b (float | None) – Cell length b.

  • cell_length_c (float | None) – Cell length c.

  • cell_angle_alpha (float | None) – Cell angle alpha.

  • cell_angle_beta (float | None) – Cell angle beta.

  • cell_angle_gamma (float | None) – Cell angle gamma.

  • cell_volume (float | None) – Cell volume.

  • ICSD_label (str | None) – Label in the NIST Inorganic Crystal Structure Database.

  • OQMD_label (str | None) – Label in the the Open Quantum Materials Database.

  • print_info (bool) – Print info

Returns:

Saturation magnetisation and uniaxial anisotropy at T=0.

Raises:

ValueError – Wrong format for short_label.

Return type:

MicromagneticProperties

Examples

>>> import mammos_dft.db
>>> mammos_dft.db.get_micromagnetic_properties("Nd2Fe14B")
MicromagneticProperties(Ms_0=..., Ku_0=...)