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CsGeSb2

Alexandria ALEX

Alex-ID: agm005750029 · Space group: C2/c (#15)

Basic Information

Formula
CsGeSb2
Alex-ID
agm005750029
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
311.86
ų
Cell a
6.2054
Å
Cell b
6.9868
Å
Cell c
8.3143
Å
α angle
97.75
°
β angle
111.91
°
γ angle
68.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsGeSb2
Cs
2.00 · 25.0%
Ge
2.00 · 25.0%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0781
eV/atom
Formation energy
-0.1713
eV/atom
Corrected total energy
-28.8071
eV
Raw total energy
-28.8071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0958
eV
DOS at Fermi level
3.4182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1087_spg15

Decomposition

CsSb2 Ge

Computed at

2023-07-12 03:07:34.739797

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: agm005750029).

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 agm005750029
data_agm005750029
_cell_length_a     6.20539
_cell_length_b     6.98683
_cell_length_c     8.31431
_cell_angle_alpha  97.74603
_cell_angle_beta   111.91159
_cell_angle_gamma  68.82751
_cell_volume       311.85962
_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 0.09571 0.25000 0.69142 1.00000
  Cs2 Cs 0.90429 0.75000 0.30858 1.00000
  Ge1 Ge 0.74035 0.25000 0.98070 1.00000
  Ge2 Ge 0.25965 0.75000 0.01930 1.00000
  Sb1 Sb 0.78162 0.87171 0.78051 1.00000
  Sb2 Sb 0.49889 0.62829 0.78051 1.00000
  Sb3 Sb 0.21838 0.12829 0.21949 1.00000
  Sb4 Sb 0.50111 0.37171 0.21949 1.00000
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