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LaFe

Alexandria ALEX

Alex-ID: agm004444271 · Space group: Amm2 (#38)

Basic Information

Formula
LaFe
Alex-ID
agm004444271
Elements
2
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
291.70
ų
Cell a
4.0496
Å
Cell b
9.5243
Å
Cell c
7.5631
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaFe
La
6.00 · 50.0%
Fe
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1479
eV/atom
Formation energy
0.1378
eV/atom
Corrected total energy
-78.6872
eV
Raw total energy
-78.6872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
16.0805
Total magnetisation
-10.9812
μB

Additional Information

Prototype ID

AB_2392_spg38

Decomposition

La4Fe Fe

Computed at

2022-05-30 03:42:30.779669

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004444271).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004444271
data_agm004444271
_cell_length_a     4.04957
_cell_length_b     9.52426
_cell_length_c     7.56309
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.70173
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.00000 0.30385 0.74392 1.00000
  La2 La 0.00000 0.69615 0.74392 1.00000
  La3 La 0.00000 0.80385 0.24392 1.00000
  La4 La 0.00000 0.19615 0.24392 1.00000
  La5 La 0.50000 0.00000 0.88799 1.00000
  La6 La 0.50000 0.50000 0.38799 1.00000
  Fe1 Fe 0.50000 0.87490 0.51970 1.00000
  Fe2 Fe 0.50000 0.12510 0.51970 1.00000
  Fe3 Fe 0.50000 0.37490 0.01970 1.00000
  Fe4 Fe 0.50000 0.62510 0.01970 1.00000
  Fe5 Fe 0.00000 0.00000 0.58678 1.00000
  Fe6 Fe 0.00000 0.50000 0.08678 1.00000
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