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CsGa2Ge

Alexandria ALEX

Alex-ID: agm005776692 · Space group: P4/nmm (#129)

Basic Information

Formula
CsGa2Ge
Alex-ID
agm005776692
Elements
3
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
273.82
ų
Cell a
5.1367
Å
Cell b
5.1367
Å
Cell c
10.3776
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsGa2Ge
Cs
2.00 · 25.0%
Ga
4.00 · 50.0%
Ge
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2706
eV/atom
Formation energy
0.0953
eV/atom
Corrected total energy
-22.3022
eV
Raw total energy
-22.3022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0732
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_61_spg129

Decomposition

CsGa3 Cs4Ga4Ge19 CsGe

Computed at

2023-07-12 01:27:27.728168

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: agm005776692).

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 agm005776692
data_agm005776692
_cell_length_a     5.13673
_cell_length_b     5.13673
_cell_length_c     10.37765
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       273.82479
_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 0.50000 0.00000 0.20360 1.00000
  Cs2 Cs 0.00000 0.50000 0.79640 1.00000
  Ga1 Ga 0.50000 0.00000 0.82356 1.00000
  Ga2 Ga 1.00000 0.50000 0.17644 1.00000
  Ga3 Ga 0.00000 0.00000 0.50000 1.00000
  Ga4 Ga 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.50000 0.00000 0.58517 1.00000
  Ge2 Ge 1.00000 0.50000 0.41483 1.00000
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