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CsGa2H7

Alexandria ALEX

Alex-ID: agm006201067 · Space group: R-3m (#166)

Basic Information

Formula
CsGa2H7
Alex-ID
agm006201067
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
185.28
ų
Cell a
7.7903
Å
Cell b
7.7911
Å
Cell c
5.6973
Å
α angle
132.84
°
β angle
47.09
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsGa2H7
Cs
1.00 · 10.0%
H
7.00 · 70.0%
Ga
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0348
eV/atom
Formation energy
-0.1531
eV/atom
Corrected total energy
-31.1241
eV
Raw total energy
-31.1241
eV

Electronic Structure

Indirect band gap
4.3921
eV
Direct band gap
4.6087
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_800_spg166

Decomposition

GaH6 CsGaH4 Ga

Computed at

2023-11-18 05:09:00

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: agm006201067).

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 agm006201067
data_agm006201067
_cell_length_a     7.79026
_cell_length_b     7.79109
_cell_length_c     5.69728
_cell_angle_alpha  132.83726
_cell_angle_beta   47.09001
_cell_angle_gamma  119.97870
_cell_volume       185.28311
_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
  Cs1 Cs 0.97331 0.35589 0.99677 1.00000
  H1 H 0.16361 0.82582 0.08727 1.00000
  H2 H 0.78251 0.88598 0.90725 1.00000
  H3 H 0.44328 0.54685 0.90740 1.00000
  H4 H 0.16457 0.16409 0.08424 1.00000
  H5 H 0.47321 0.85544 0.49688 1.00000
  H6 H 0.50321 0.16475 0.08623 1.00000
  H7 H 0.78224 0.54717 0.90844 1.00000
  Ga1 Ga 0.31440 0.01425 0.97397 1.00000
  Ga2 Ga 0.63205 0.69716 0.01972 1.00000
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