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Cs2GeH

Alexandria ALEX

Alex-ID: agm005492214 · Space group: I-42d (#122)

Basic Information

Formula
Cs2GeH
Alex-ID
agm005492214
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
388.08
ų
Cell a
7.9747
Å
Cell b
7.9747
Å
Cell c
7.9747
Å
α angle
112.11
°
β angle
112.11
°
γ angle
104.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2GeH
Cs
4.00 · 50.0%
Ge
2.00 · 25.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5158
eV/atom
Formation energy
0.2851
eV/atom
Corrected total energy
-16.8594
eV
Raw total energy
-16.8594
eV

Electronic Structure

Indirect band gap
0.3802
eV
Direct band gap
0.4674
eV
DOS at Fermi level
0.7435
Total magnetisation
6.0085
μB

Additional Information

Prototype ID

ABC2_784_spg122

Decomposition

CsGe CsH

Computed at

2023-03-21 02:14:07.152904

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: agm005492214).

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 agm005492214
data_agm005492214
_cell_length_a     7.97473
_cell_length_b     7.97473
_cell_length_c     7.97473
_cell_angle_alpha  112.10711
_cell_angle_beta   112.10711
_cell_angle_gamma  104.31907
_cell_volume       388.07527
_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 0.37500 0.80104 0.92604 1.00000
  Cs2 Cs 0.87500 0.44896 0.07396 1.00000
  Cs3 Cs 0.19896 0.12500 0.57396 1.00000
  Cs4 Cs 0.55104 0.62500 0.42604 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.75000 0.25000 0.50000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.25000 0.75000 0.50000 1.00000
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