Navigation

HEAS Data Platform · Materials Science Database

Cs2Sn3Ge2

Alexandria ALEX

Alex-ID: agm003308992 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Sn3Ge2
Alex-ID
agm003308992
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.12
ų
Cell a
4.1894
Å
Cell b
7.7224
Å
Cell c
8.4737
Å
α angle
69.16
°
β angle
75.69
°
γ angle
74.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Sn3Ge2
Cs
2.00 · 28.6%
Sn
3.00 · 42.9%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1203
eV/atom
Formation energy
-0.0888
eV/atom
Corrected total energy
-23.5777
eV
Raw total energy
-23.5777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
2.8851
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_252_spg12

Decomposition

Cs3Ge23 CsSn Cs4Sn23

Computed at

2022-02-02 15:54:55.587736

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: agm003308992).

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 agm003308992
data_agm003308992
_cell_length_a     4.18943
_cell_length_b     7.72236
_cell_length_c     8.47371
_cell_angle_alpha  69.16475
_cell_angle_beta   75.68803
_cell_angle_gamma  74.26116
_cell_volume       243.12449
_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 0.12476 0.51717 0.23332 1.00000
  Cs2 Cs 0.87524 0.48283 0.76668 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Sn2 Sn 0.35486 0.86731 0.42298 1.00000
  Sn3 Sn 0.64514 0.13269 0.57702 1.00000
  Ge1 Ge 0.15857 0.90615 0.77671 1.00000
  Ge2 Ge 0.84143 0.09385 0.22329 1.00000
Get direct link