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Ge2Se3Cl2

Alexandria ALEX

Alex-ID: agm071344484 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Ge2Se3Cl2
Alex-ID
agm071344484
Elements
3
Sites
28
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,069.99
ų
Cell a
10.2281
Å
Cell b
10.2281
Å
Cell c
10.2281
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge2Se3Cl2
Ge
8.00 · 28.6%
Se
12.00 · 42.9%
Cl
8.00 · 28.6%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.6692
eV/atom
Corrected total energy
-107.5938
eV
Raw total energy
-107.5938
eV

Electronic Structure

Indirect band gap
1.9363
eV
Direct band gap
1.9754
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_2_spg96

Decomposition

GeCl4 GeSe2

Computed at

2024-09-09 10:10:43.565687

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: agm071344484).

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 agm071344484
data_agm071344484
_cell_length_a     10.22806
_cell_length_b     10.22806
_cell_length_c     10.22806
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1069.98919
_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
  Ge1 Ge 0.32950 0.32950 0.32950 1.00000
  Ge2 Ge 0.17050 0.67050 0.82950 1.00000
  Ge3 Ge 0.67050 0.82950 0.17050 1.00000
  Ge4 Ge 0.82950 0.17050 0.67050 1.00000
  Ge5 Ge 0.57950 0.07950 0.42050 1.00000
  Ge6 Ge 0.92050 0.92050 0.92050 1.00000
  Ge7 Ge 0.07950 0.42050 0.57950 1.00000
  Ge8 Ge 0.42050 0.57950 0.07950 1.00000
  Se1 Se 0.12500 0.64824 0.60176 1.00000
  Se2 Se 0.37500 0.35176 0.10176 1.00000
  Se3 Se 0.87500 0.14824 0.89824 1.00000
  Se4 Se 0.62500 0.85176 0.39824 1.00000
  Se5 Se 0.60176 0.12500 0.64824 1.00000
  Se6 Se 0.10176 0.37500 0.35176 1.00000
  Se7 Se 0.89824 0.87500 0.14824 1.00000
  Se8 Se 0.39824 0.62500 0.85176 1.00000
  Se9 Se 0.64824 0.60176 0.12500 1.00000
  Se10 Se 0.35176 0.10176 0.37500 1.00000
  Se11 Se 0.14824 0.89824 0.87500 1.00000
  Se12 Se 0.85176 0.39824 0.62500 1.00000
  Cl1 Cl 0.79808 0.79808 0.79808 1.00000
  Cl2 Cl 0.70192 0.20192 0.29808 1.00000
  Cl3 Cl 0.20192 0.29808 0.70192 1.00000
  Cl4 Cl 0.29808 0.70192 0.20192 1.00000
  Cl5 Cl 0.04808 0.54808 0.95192 1.00000
  Cl6 Cl 0.45192 0.45192 0.45192 1.00000
  Cl7 Cl 0.54808 0.95192 0.04808 1.00000
  Cl8 Cl 0.95192 0.04808 0.54808 1.00000
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