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LaFe2

Alexandria ALEX

Alex-ID: agm005474208 · Space group: I4/mcm (#140)

Basic Information

Formula
LaFe2
Alex-ID
agm005474208
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
112.99
ų
Cell a
5.9500
Å
Cell b
5.9500
Å
Cell c
5.9500
Å
α angle
132.31
°
β angle
132.31
°
γ angle
69.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaFe2
La
2.00 · 33.3%
Fe
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2876
eV/atom
Formation energy
0.2808
eV/atom
Corrected total energy
-42.0208
eV
Raw total energy
-42.0207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
6.5553
Total magnetisation
6.7000
μB

Additional Information

Prototype ID

AB2_285_spg140

Decomposition

La4Fe Fe

Computed at

2023-03-20 18:15:04.804516

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: agm005474208).

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 agm005474208
data_agm005474208
_cell_length_a     5.95000
_cell_length_b     5.95000
_cell_length_c     5.95000
_cell_angle_alpha  132.30771
_cell_angle_beta   132.30771
_cell_angle_gamma  69.74346
_cell_volume       112.98548
_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 0.25000 0.25000 0.00000 1.00000
  La2 La 0.75000 0.75000 0.00000 1.00000
  Fe1 Fe 0.31039 0.81039 0.12077 1.00000
  Fe2 Fe 0.68961 0.18961 0.87923 1.00000
  Fe3 Fe 0.18961 0.31039 0.50000 1.00000
  Fe4 Fe 0.81039 0.68961 0.50000 1.00000
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