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CuSnTeSe

Alexandria ALEX

Alex-ID: agm011106552 · Space group: I2_12_12_1 (#24)

Basic Information

Formula
CuSnTeSe
Alex-ID
agm011106552
Elements
4
Sites
8
Space group
I2_12_12_1 (#24)
Crystal system
orthorhombic
Volume
238.01
ų
Cell a
7.5217
Å
Cell b
7.5217
Å
Cell c
7.5217
Å
α angle
130.18
°
β angle
131.53
°
γ angle
72.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuSnTeSe
Cu
2.00 · 25.0%
Sn
2.00 · 25.0%
Te
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1166
eV/atom
Formation energy
-0.1322
eV/atom
Corrected total energy
-30.6475
eV
Raw total energy
-30.6475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
4.5460
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_54_spg24

Decomposition

Cu3SnTe4 Cu3SnSe4 SnSe

Computed at

2024-07-09 03:47:13.132992

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: agm011106552).

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 agm011106552
data_agm011106552
_cell_length_a     7.52174
_cell_length_b     7.52174
_cell_length_c     7.52174
_cell_angle_alpha  130.18482
_cell_angle_beta   131.52796
_cell_angle_gamma  72.04676
_cell_volume       238.01059
_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
  Cu1 Cu 0.62069 0.37069 0.25000 1.00000
  Cu2 Cu 0.87931 0.12931 0.75000 1.00000
  Sn1 Sn 0.39491 0.64491 0.75000 1.00000
  Sn2 Sn 0.10509 0.85509 0.25000 1.00000
  Te1 Te 0.53307 0.75000 0.28307 1.00000
  Te2 Te 0.96693 0.25000 0.21693 1.00000
  Se1 Se 0.75000 0.43523 0.68523 1.00000
  Se2 Se 0.25000 0.06477 0.81477 1.00000
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