Navigation

HEAS Data Platform · Materials Science Database

Cs(GaH3)2

Alexandria ALEX

Alex-ID: agm097384243 · Space group: Pm (#6)

Basic Information

Formula
Cs(GaH3)2
Alex-ID
agm097384243
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
149.26
ų
Cell a
3.7194
Å
Cell b
6.0607
Å
Cell c
6.6598
Å
α angle
96.14
°
β angle
90.03
°
γ angle
90.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(GaH3)2
Cs
1.00 · 11.1%
Ga
2.00 · 22.2%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0806
eV/atom
Formation energy
-0.1257
eV/atom
Corrected total energy
-27.4852
eV
Raw total energy
-27.4852
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_4148_spg12

Decomposition

GaH6 CsGaH4 Ga

Computed at

2025-04-08 13:07:08

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: agm097384243).

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 agm097384243
data_agm097384243
_cell_length_a     3.71944
_cell_length_b     6.06067
_cell_length_c     6.65981
_cell_angle_alpha  96.14352
_cell_angle_beta   90.02948
_cell_angle_gamma  90.09752
_cell_volume       149.26468
_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 0.33356 0.42816 0.21044 1.00000
  Ga1 Ga 0.33219 0.91311 0.76933 1.00000
  Ga2 Ga 0.83288 0.19669 0.71372 1.00000
  H1 H 0.33269 0.84959 0.99694 1.00000
  H2 H 0.83314 0.28114 0.49424 1.00000
  H3 H 0.83514 0.86107 0.34672 1.00000
  H4 H 0.83317 0.41378 0.87470 1.00000
  H5 H 0.83533 0.85848 0.23270 1.00000
  H6 H 0.33190 0.69797 0.61121 1.00000
Get direct link