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LaFe2

Alexandria ALEX

Alex-ID: agm005453157 · Space group: Cmcm (#63)

Basic Information

Formula
LaFe2
Alex-ID
agm005453157
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
109.42
ų
Cell a
7.4984
Å
Cell b
7.4984
Å
Cell c
3.1515
Å
α angle
90.00
°
β angle
90.00
°
γ angle
141.87
°

Composition

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

Energy & Stability

Energy above hull
0.4669
eV/atom
Formation energy
0.4602
eV/atom
Corrected total energy
-40.9446
eV
Raw total energy
-40.9446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
7.1834
Total magnetisation
8.3392
μB

Additional Information

Prototype ID

AB2_87_spg63

Decomposition

La4Fe Fe

Computed at

2023-03-20 18:15:27.222823

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: agm005453157).

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 agm005453157
data_agm005453157
_cell_length_a     7.49839
_cell_length_b     7.49839
_cell_length_c     3.15149
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  141.86677
_cell_volume       109.41650
_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 0.89054 0.10946 0.25000 1.00000
  La2 La 0.10946 0.89054 0.75000 1.00000
  Fe1 Fe 0.56883 0.43117 0.25000 1.00000
  Fe2 Fe 0.43117 0.56883 0.75000 1.00000
  Fe3 Fe 0.28773 0.71227 0.25000 1.00000
  Fe4 Fe 0.71227 0.28773 0.75000 1.00000
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