Navigation

HEAS Data Platform · Materials Science Database

LaFe3

Alexandria ALEX

Alex-ID: agm005488703 · Space group: I4/mmm (#139)

Basic Information

Formula
LaFe3
Alex-ID
agm005488703
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
145.38
ų
Cell a
11.0432
Å
Cell b
11.0432
Å
Cell c
11.0432
Å
α angle
160.81
°
β angle
160.81
°
γ angle
27.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaFe3
La
2.00 · 25.0%
Fe
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3771
eV/atom
Formation energy
0.3720
eV/atom
Corrected total energy
-57.6550
eV
Raw total energy
-57.6550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
7.2860
Total magnetisation
13.4886
μB

Additional Information

Prototype ID

AB3_968_spg139

Decomposition

La4Fe Fe

Computed at

2023-03-18 22:54:55.125337

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: agm005488703).

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 agm005488703
data_agm005488703
_cell_length_a     11.04315
_cell_length_b     11.04315
_cell_length_c     11.04315
_cell_angle_alpha  160.81465
_cell_angle_beta   160.81465
_cell_angle_gamma  27.26205
_cell_volume       145.37967
_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 0.38592 0.38592 0.00000 1.00000
  La2 La 0.61408 0.61408 0.00000 1.00000
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Fe3 Fe 0.75000 0.25000 0.50000 1.00000
  Fe4 Fe 0.25000 0.75000 0.50000 1.00000
  Fe5 Fe 0.18082 0.18082 0.00000 1.00000
  Fe6 Fe 0.81918 0.81918 0.00000 1.00000
Get direct link