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CsGa7H

Alexandria ALEX

Alex-ID: agm073028007 · Space group: R-3m (#166)

Basic Information

Formula
CsGa7H
Alex-ID
agm073028007
Elements
3
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
424.43
ų
Cell a
10.5222
Å
Cell b
10.5222
Å
Cell c
10.5222
Å
α angle
39.51
°
β angle
39.51
°
γ angle
39.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsGa7H
Cs
2.00 · 11.1%
Ga
14.00 · 77.8%
H
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1282
eV/atom
Formation energy
0.0037
eV/atom
Corrected total energy
-50.5370
eV
Raw total energy
-50.5370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7610
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC7_209_spg166

Decomposition

CsGa7 CsGaH4 Ga

Computed at

2024-10-29 01:21:17

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: agm073028007).

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 agm073028007
data_agm073028007
_cell_length_a     10.52224
_cell_length_b     10.52224
_cell_length_c     10.52224
_cell_angle_alpha  39.50698
_cell_angle_beta   39.50698
_cell_angle_gamma  39.50698
_cell_volume       424.42686
_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 0.19767 0.19767 0.19767 1.00000
  Cs2 Cs 0.80233 0.80233 0.80233 1.00000
  Ga1 Ga 0.83512 0.38952 0.83512 1.00000
  Ga2 Ga 0.16488 0.61048 0.16488 1.00000
  Ga3 Ga 0.38952 0.83512 0.83512 1.00000
  Ga4 Ga 0.61048 0.16488 0.16488 1.00000
  Ga5 Ga 0.83512 0.83512 0.38952 1.00000
  Ga6 Ga 0.16488 0.16488 0.61048 1.00000
  Ga7 Ga 0.21790 0.79823 0.21790 1.00000
  Ga8 Ga 0.78210 0.20177 0.78210 1.00000
  Ga9 Ga 0.79823 0.21790 0.21790 1.00000
  Ga10 Ga 0.20177 0.78210 0.78210 1.00000
  Ga11 Ga 0.21790 0.21790 0.79823 1.00000
  Ga12 Ga 0.78210 0.78210 0.20177 1.00000
  Ga13 Ga 0.45482 0.45482 0.45482 1.00000
  Ga14 Ga 0.54518 0.54518 0.54518 1.00000
  H1 H 0.30688 0.30688 0.30688 1.00000
  H2 H 0.69312 0.69312 0.69312 1.00000
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