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LiCr(H4Au)2

Alexandria ALEX

Alex-ID: agm007208879 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
LiCr(H4Au)2
Alex-ID
agm007208879
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
127.72
ų
Cell a
5.1434
Å
Cell b
5.3442
Å
Cell c
4.8420
Å
α angle
87.42
°
β angle
98.30
°
γ angle
104.10
°

Composition

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

Energy & Stability

Energy above hull
0.1598
eV/atom
Formation energy
0.0254
eV/atom
Corrected total energy
-43.7052
eV
Raw total energy
-43.7052
eV

Electronic Structure

Indirect band gap
0.4598
eV
Direct band gap
0.5931
eV
DOS at Fermi level
-0.0319
Total magnetisation
3.0082
μB

Additional Information

Prototype ID

ABC2D8_294_spg2

Decomposition

LiH2Au LiAu3 CrH H6Au

Computed at

2024-01-30 09:02:37.427363

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: agm007208879).

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 agm007208879
data_agm007208879
_cell_length_a     5.14340
_cell_length_b     5.34422
_cell_length_c     4.84199
_cell_angle_alpha  87.41782
_cell_angle_beta   98.30205
_cell_angle_gamma  104.10001
_cell_volume       127.72492
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  H1 H 0.05720 0.96340 0.50138 1.00000
  H2 H 0.47615 0.80379 0.15232 1.00000
  H3 H 0.94280 0.03660 0.49862 1.00000
  H4 H 0.75411 0.37572 0.23033 1.00000
  H5 H 0.24589 0.62428 0.76967 1.00000
  H6 H 0.20402 0.31359 0.07555 1.00000
  H7 H 0.79598 0.68641 0.92445 1.00000
  H8 H 0.52385 0.19621 0.84768 1.00000
  Au1 Au 0.37630 0.71235 0.46683 1.00000
  Au2 Au 0.62370 0.28765 0.53317 1.00000
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