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LaFe6

Alexandria ALEX

Alex-ID: agm005406462 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
LaFe6
Alex-ID
agm005406462
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
112.02
ų
Cell a
5.2598
Å
Cell b
5.2598
Å
Cell c
5.2598
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaFe6
La
1.00 · 14.3%
Fe
6.00 · 85.7%

Energy & Stability

Energy above hull
0.5432
eV/atom
Formation energy
0.5403
eV/atom
Corrected total energy
-51.9214
eV
Raw total energy
-51.9214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9922
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

La4Fe Fe

Computed at

2022-12-15 16:22:35.842492

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: agm005406462).

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 agm005406462
data_agm005406462
_cell_length_a     5.25978
_cell_length_b     5.25978
_cell_length_c     5.25978
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       112.01650
_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 0.00000 0.00000 1.00000
  Fe1 Fe 0.25000 0.75000 0.50000 1.00000
  Fe2 Fe 0.50000 0.75000 0.25000 1.00000
  Fe3 Fe 0.25000 0.50000 0.75000 1.00000
  Fe4 Fe 0.75000 0.25000 0.50000 1.00000
  Fe5 Fe 0.50000 0.25000 0.75000 1.00000
  Fe6 Fe 0.75000 0.50000 0.25000 1.00000
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