Navigation

HEAS Data Platform · Materials Science Database

CsGeSb

Alexandria ALEX

Alex-ID: agm005602866 · Space group: C2/m (#12)

Basic Information

Formula
CsGeSb
Alex-ID
agm005602866
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.01
ų
Cell a
4.1805
Å
Cell b
6.7713
Å
Cell c
9.8372
Å
α angle
123.71
°
β angle
77.82
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsGeSb
Cs
2.00 · 33.3%
Ge
2.00 · 33.3%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1526
eV/atom
Formation energy
-0.1558
eV/atom
Corrected total energy
-20.1269
eV
Raw total energy
-20.1269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
3.3161
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_25_spg12

Decomposition

Ge CsSb

Computed at

2023-06-17 13:05:01.471172

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: agm005602866).

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 agm005602866
data_agm005602866
_cell_length_a     4.18052
_cell_length_b     6.77130
_cell_length_c     9.83718
_cell_angle_alpha  123.71048
_cell_angle_beta   77.82234
_cell_angle_gamma  89.91076
_cell_volume       224.00768
_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 0.74076 0.82920 0.06568 1.00000
  Cs2 Cs 0.49944 0.48412 0.55145 1.00000
  Ge1 Ge 0.89831 0.02410 0.75276 1.00000
  Ge2 Ge 0.34189 0.28922 0.86437 1.00000
  Sb1 Sb 0.17957 0.40521 0.18818 1.00000
  Sb2 Sb 0.06063 0.90811 0.42894 1.00000
Get direct link