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CsGaGe

Alexandria ALEX

Alex-ID: agm005605754 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
CsGaGe
Alex-ID
agm005605754
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
219.39
ų
Cell a
10.0682
Å
Cell b
10.0682
Å
Cell c
10.0682
Å
α angle
152.35
°
β angle
152.35
°
γ angle
39.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsGaGe
Cs
2.00 · 33.3%
Ga
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1607
eV/atom
Formation energy
-0.0340
eV/atom
Corrected total energy
-17.2104
eV
Raw total energy
-17.2104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
2.4861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_253_spg139

Decomposition

CsGa3 Cs4Ga4Ge19 CsGe

Computed at

2023-06-20 14:42:54.809312

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: agm005605754).

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 agm005605754
data_agm005605754
_cell_length_a     10.06816
_cell_length_b     10.06816
_cell_length_c     10.06816
_cell_angle_alpha  152.35018
_cell_angle_beta   152.35018
_cell_angle_gamma  39.50214
_cell_volume       219.38784
_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 0.34430 0.34430 0.00000 1.00000
  Cs2 Cs 0.65570 0.65570 0.00000 1.00000
  Ga1 Ga 0.50000 0.00000 0.50000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.07075 0.07075 0.00000 1.00000
  Ge2 Ge 0.92925 0.92925 0.00000 1.00000
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