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Cs3(GeSb2)2

Alexandria ALEX

Alex-ID: agm003340468 · Space group: C2/c (#15)

Basic Information

Formula
Cs3(GeSb2)2
Alex-ID
agm003340468
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
881.83
ų
Cell a
7.3308
Å
Cell b
11.5674
Å
Cell c
11.5674
Å
α angle
64.62
°
β angle
85.17
°
γ angle
85.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(GeSb2)2
Cs
6.00 · 33.3%
Ge
4.00 · 22.2%
Sb
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1128
eV/atom
Formation energy
-0.2035
eV/atom
Corrected total energy
-60.2502
eV
Raw total energy
-60.2502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0323
eV
DOS at Fermi level
3.4757
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_150_spg15

Decomposition

CsSb2 Ge CsSb

Computed at

2022-02-02 00:08:44.329154

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: agm003340468).

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 agm003340468
data_agm003340468
_cell_length_a     7.33081
_cell_length_b     11.56737
_cell_length_c     11.56737
_cell_angle_alpha  64.62201
_cell_angle_beta   85.17345
_cell_angle_gamma  85.17345
_cell_volume       881.83299
_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 0.94344 0.05606 0.31211 1.00000
  Cs2 Cs 0.55656 0.68789 0.94394 1.00000
  Cs3 Cs 0.05656 0.94394 0.68789 1.00000
  Cs4 Cs 0.44344 0.31211 0.05606 1.00000
  Cs5 Cs 0.25000 0.66136 0.33864 1.00000
  Cs6 Cs 0.75000 0.33864 0.66136 1.00000
  Ge1 Ge 0.45298 0.16376 0.41524 1.00000
  Ge2 Ge 0.04702 0.58476 0.83624 1.00000
  Ge3 Ge 0.54702 0.83624 0.58476 1.00000
  Ge4 Ge 0.95298 0.41524 0.16376 1.00000
  Sb1 Sb 0.45853 0.97095 0.34232 1.00000
  Sb2 Sb 0.04147 0.65768 0.02905 1.00000
  Sb3 Sb 0.54147 0.02905 0.65768 1.00000
  Sb4 Sb 0.95853 0.34232 0.97095 1.00000
  Sb5 Sb 0.13242 0.32158 0.38534 1.00000
  Sb6 Sb 0.36758 0.61466 0.67842 1.00000
  Sb7 Sb 0.86758 0.67842 0.61466 1.00000
  Sb8 Sb 0.63242 0.38534 0.32158 1.00000
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