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VCu3Te2SeS

Alexandria ALEX

Alex-ID: agm010883504 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
VCu3Te2SeS
Alex-ID
agm010883504
Elements
5
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
188.67
ų
Cell a
5.7466
Å
Cell b
5.7466
Å
Cell c
5.7221
Å
α angle
91.13
°
β angle
88.87
°
γ angle
92.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCu3Te2SeS
V
1.00 · 12.5%
Cu
3.00 · 37.5%
Te
2.00 · 25.0%
Se
1.00 · 12.5%
S
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-0.4551
eV/atom
Corrected total energy
-39.1407
eV
Raw total energy
-38.4772
eV

Electronic Structure

Indirect band gap
0.6707
eV
Direct band gap
1.1404
eV
DOS at Fermi level
-0.0628
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E3_46_spg8

Decomposition

VCu3TeSe2S VCu3TeS3 VCu3Te4

Computed at

2024-12-06 09:16:24

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: agm010883504).

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 agm010883504
data_agm010883504
_cell_length_a     5.74660
_cell_length_b     5.74660
_cell_length_c     5.72208
_cell_angle_alpha  91.12524
_cell_angle_beta   88.87476
_cell_angle_gamma  92.81561
_cell_volume       188.66535
_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
  V1 V 0.00081 0.99919 0.00599 1.00000
  Cu1 Cu 0.00604 0.99396 0.49116 1.00000
  Cu2 Cu 0.49555 0.99548 0.01595 1.00000
  Cu3 Cu 0.00452 0.50445 0.01595 1.00000
  Te1 Te 0.27113 0.26165 0.74771 1.00000
  Te2 Te 0.73835 0.72887 0.74771 1.00000
  Se1 Se 0.76735 0.23265 0.25100 1.00000
  S1 S 0.21738 0.78262 0.22481 1.00000
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