Navigation

HEAS Data Platform · Materials Science Database

LaFe(H4Au)2

Alexandria ALEX

Alex-ID: agm007166204 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
LaFe(H4Au)2
Alex-ID
agm007166204
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
111.94
ų
Cell a
6.2778
Å
Cell b
6.2778
Å
Cell c
6.2778
Å
α angle
44.84
°
β angle
44.84
°
γ angle
44.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaFe(H4Au)2
La
1.00 · 8.3%
Fe
1.00 · 8.3%
H
8.00 · 66.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2133
eV/atom
Formation energy
-0.0864
eV/atom
Corrected total energy
-46.8990
eV
Raw total energy
-46.8990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
2.9383
Total magnetisation
0.6634
μB

Additional Information

Prototype ID

ABC2D8_1049_spg2

Decomposition

LaFeH5 Au H6Au

Computed at

2024-01-28 13:15:25.025057

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: agm007166204).

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 agm007166204
data_agm007166204
_cell_length_a     6.27778
_cell_length_b     6.27778
_cell_length_c     6.27778
_cell_angle_alpha  44.84357
_cell_angle_beta   44.84357
_cell_angle_gamma  44.84357
_cell_volume       111.94210
_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 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  H1 H 0.83271 0.83271 0.83271 1.00000
  H2 H 0.31058 0.10023 0.74605 1.00000
  H3 H 0.16729 0.16729 0.16729 1.00000
  H4 H 0.10023 0.74605 0.31058 1.00000
  H5 H 0.89977 0.25395 0.68942 1.00000
  H6 H 0.74605 0.31058 0.10023 1.00000
  H7 H 0.25395 0.68942 0.89977 1.00000
  H8 H 0.68942 0.89977 0.25395 1.00000
  Au1 Au 0.73168 0.73168 0.73168 1.00000
  Au2 Au 0.26832 0.26832 0.26832 1.00000
Get direct link