Navigation

HEAS Data Platform · Materials Science Database

CrGa(H4Au)2

Alexandria ALEX

Alex-ID: agm007751612 · Space group: P-1 (#2)

Basic Information

Formula
CrGa(H4Au)2
Alex-ID
agm007751612
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
127.38
ų
Cell a
4.9312
Å
Cell b
5.3542
Å
Cell c
5.3981
Å
α angle
104.61
°
β angle
105.73
°
γ angle
101.18
°

Composition

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

Energy & Stability

Energy above hull
0.2473
eV/atom
Formation energy
0.1763
eV/atom
Corrected total energy
-43.0095
eV
Raw total energy
-43.0095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1647
eV
DOS at Fermi level
1.3753
Total magnetisation
3.0331
μB

Additional Information

Prototype ID

ABC2D8_407_spg2

Decomposition

CrH GaAu Ga2Au H6Au

Computed at

2024-02-07 21:45:18

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: agm007751612).

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 agm007751612
data_agm007751612
_cell_length_a     4.93121
_cell_length_b     5.35423
_cell_length_c     5.39814
_cell_angle_alpha  104.61186
_cell_angle_beta   105.73071
_cell_angle_gamma  101.17973
_cell_volume       127.37922
_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
  Cr1 Cr 0.99998 0.99995 0.99997 1.00000
  Ga1 Ga 0.00004 0.00004 0.50002 1.00000
  H1 H 0.16434 0.38049 0.63724 1.00000
  H2 H 0.89623 0.64011 0.88164 1.00000
  H3 H 0.83565 0.61947 0.36277 1.00000
  H4 H 0.78662 0.07015 0.71674 1.00000
  H5 H 0.21339 0.92988 0.28326 1.00000
  H6 H 0.21048 0.92927 0.78522 1.00000
  H7 H 0.78955 0.07073 0.21478 1.00000
  H8 H 0.10375 0.35981 0.11831 1.00000
  Au1 Au 0.52387 0.52262 0.76170 1.00000
  Au2 Au 0.47610 0.47748 0.23833 1.00000
Get direct link