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LaFe2H4Au

Alexandria ALEX

Alex-ID: agm007110147 · Space group: I-42m (#121)

Basic Information

Formula
LaFe2H4Au
Alex-ID
agm007110147
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
85.29
ų
Cell a
5.0337
Å
Cell b
5.0337
Å
Cell c
5.0337
Å
α angle
123.27
°
β angle
123.27
°
γ angle
84.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaFe2H4Au
H
4.00 · 50.0%
Au
1.00 · 12.5%
Fe
2.00 · 25.0%
La
1.00 · 12.5%

Energy & Stability

Energy above hull
0.3828
eV/atom
Formation energy
-0.0469
eV/atom
Corrected total energy
-38.4643
eV
Raw total energy
-38.4643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
5.8189
Total magnetisation
3.6015
μB

Additional Information

Prototype ID

ABC2D4_933_spg8

Decomposition

FeH LaFeH5 La14Au51 Fe

Computed at

2024-01-03 01:56:45.106461

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: agm007110147).

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 agm007110147
data_agm007110147
_cell_length_a     5.03371
_cell_length_b     5.03371
_cell_length_c     5.03371
_cell_angle_alpha  123.26777
_cell_angle_beta   123.26783
_cell_angle_gamma  84.42744
_cell_volume       85.29260
_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
  H1 H 0.55426 0.55426 0.55930 1.00000
  H2 H 0.00504 0.44574 1.00000 1.00000
  H3 H 0.44574 0.00504 1.00000 1.00000
  H4 H 0.99496 0.99496 0.44070 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.75000 0.25000 0.50000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
  La1 La 0.50000 0.50000 0.00000 1.00000
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