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Cu2SnSe4

Alexandria ALEX

Alex-ID: agm005922611 · Space group: P4_122 (#91)

Alexandria Database API

Basic Information

Formula
Cu2SnSe4
Alex-ID
agm005922611
Elements
3
Sites
28
Space group
P4_122 (#91)
Crystal system
tetragonal
Volume
623.40
ų
Cell a
7.5990
Å
Cell b
7.5990
Å
Cell c
10.7957
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2SnSe4
Se
16.00 · 57.1%
Sn
4.00 · 14.3%
Cu
8.00 · 28.6%

Energy & Stability

Energy above hull
0.0800
eV/atom
Formation energy
-0.1664
eV/atom
Corrected total energy
-109.8007
eV
Raw total energy
-109.8007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0393
eV
DOS at Fermi level
18.5753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_472_spg91

Decomposition

Cu3SnSe4 SnSe2 Se

Computed at

2023-09-15 15:33:47

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: agm005922611).

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 agm005922611
data_agm005922611
_cell_length_a     7.59901
_cell_length_b     7.59901
_cell_length_c     10.79567
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       623.39619
_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
  Se1 Se 0.26343 0.98184 0.49431 1.00000
  Se2 Se 0.73657 0.98184 0.50569 1.00000
  Se3 Se 0.01816 0.26343 0.74431 1.00000
  Se4 Se 0.73657 0.01816 0.99431 1.00000
  Se5 Se 0.26917 0.50103 0.98635 1.00000
  Se6 Se 0.49897 0.26917 0.23635 1.00000
  Se7 Se 0.50103 0.73083 0.73635 1.00000
  Se8 Se 0.26917 0.49897 0.51365 1.00000
  Se9 Se 0.73083 0.50103 0.01365 1.00000
  Se10 Se 0.73083 0.49897 0.48635 1.00000
  Se11 Se 0.50103 0.26917 0.76365 1.00000
  Se12 Se 0.49897 0.73083 0.26365 1.00000
  Se13 Se 0.98184 0.26343 0.25569 1.00000
  Se14 Se 0.26343 0.01816 0.00569 1.00000
  Se15 Se 0.98184 0.73657 0.24431 1.00000
  Se16 Se 0.01816 0.73657 0.75569 1.00000
  Sn1 Sn 0.00000 0.73250 0.50000 1.00000
  Sn2 Sn 0.26750 0.00000 0.75000 1.00000
  Sn3 Sn 0.73250 0.00000 0.25000 1.00000
  Sn4 Sn 0.00000 0.26750 0.00000 1.00000
  Cu1 Cu 0.74752 0.74752 0.87500 1.00000
  Cu2 Cu 0.25248 0.74752 0.12500 1.00000
  Cu3 Cu 0.74752 0.25248 0.62500 1.00000
  Cu4 Cu 0.25248 0.25248 0.37500 1.00000
  Cu5 Cu 0.74514 0.50000 0.25000 1.00000
  Cu6 Cu 0.50000 0.25486 0.00000 1.00000
  Cu7 Cu 0.50000 0.74514 0.50000 1.00000
  Cu8 Cu 0.25486 0.50000 0.75000 1.00000
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