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LaCr(H4Au)2

Alexandria ALEX

Alex-ID: agm007166162 · Space group: R-3 (#148)

Basic Information

Formula
LaCr(H4Au)2
Alex-ID
agm007166162
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
123.47
ų
Cell a
7.0109
Å
Cell b
7.0109
Å
Cell c
7.0109
Å
α angle
39.13
°
β angle
39.13
°
γ angle
39.13
°

Composition

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

Energy & Stability

Energy above hull
0.1593
eV/atom
Formation energy
-0.1101
eV/atom
Corrected total energy
-48.3451
eV
Raw total energy
-48.3451
eV

Electronic Structure

Indirect band gap
0.6128
eV
Direct band gap
0.8442
eV
DOS at Fermi level
-0.0398
Total magnetisation
3.0009
μB

Additional Information

Prototype ID

ABC2D8_1049_spg2

Decomposition

La(CrH4)2 LaH3 La14Au51 H6Au

Computed at

2024-01-28 12:27:47.101504

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: agm007166162).

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 agm007166162
data_agm007166162
_cell_length_a     7.01086
_cell_length_b     7.01086
_cell_length_c     7.01086
_cell_angle_alpha  39.13275
_cell_angle_beta   39.13275
_cell_angle_gamma  39.13275
_cell_volume       123.46893
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.83133 0.83133 0.83133 1.00000
  H2 H 0.33821 0.09220 0.73687 1.00000
  H3 H 0.16867 0.16867 0.16867 1.00000
  H4 H 0.09220 0.73687 0.33821 1.00000
  H5 H 0.90780 0.26313 0.66179 1.00000
  H6 H 0.73687 0.33821 0.09220 1.00000
  H7 H 0.26313 0.66179 0.90780 1.00000
  H8 H 0.66179 0.90780 0.26313 1.00000
  Au1 Au 0.74156 0.74156 0.74156 1.00000
  Au2 Au 0.25844 0.25844 0.25844 1.00000
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