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CrGa2H7

Alexandria ALEX

Alex-ID: agm006201124 · Space group: P1 (#1)

Basic Information

Formula
CrGa2H7
Alex-ID
agm006201124
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
97.72
ų
Cell a
5.6159
Å
Cell b
4.5872
Å
Cell c
6.6342
Å
α angle
113.57
°
β angle
46.57
°
γ angle
128.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrGa2H7
H
7.00 · 70.0%
Ga
2.00 · 20.0%
Cr
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0772
eV/atom
Formation energy
0.0268
eV/atom
Corrected total energy
-38.0917
eV
Raw total energy
-38.0917
eV

Electronic Structure

Indirect band gap
0.8243
eV
Direct band gap
1.0440
eV
DOS at Fermi level
-0.0312
Total magnetisation
0.9953
μB

Additional Information

Prototype ID

AB2C7_1397_spg1

Decomposition

GaH9 CrGa4 CrH

Computed at

2023-11-04 03:25:16

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: agm006201124).

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 agm006201124
data_agm006201124
_cell_length_a     5.61592
_cell_length_b     4.58721
_cell_length_c     6.63416
_cell_angle_alpha  113.56887
_cell_angle_beta   46.57238
_cell_angle_gamma  128.00602
_cell_volume       97.71683
_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 0.02182 0.70099 0.22999 1.00000
  H2 H 0.35306 0.26560 0.70838 1.00000
  H3 H 0.42510 0.69855 0.78134 1.00000
  H4 H 0.22934 0.29410 0.09655 1.00000
  H5 H 0.16056 0.65663 0.52908 1.00000
  H6 H 0.59862 0.28427 0.23322 1.00000
  H7 H 0.93659 0.23957 0.80522 1.00000
  Ga1 Ga 0.06969 0.78738 0.86664 1.00000
  Ga2 Ga 0.39977 0.77781 0.20519 1.00000
  Cr1 Cr 0.03784 0.35248 0.01255 1.00000
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