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Cs2VZnTe4

Alexandria ALEX

Alex-ID: agm017453409 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Cs2VZnTe4
Alex-ID
agm017453409
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
670.73
ų
Cell a
15.5761
Å
Cell b
13.9754
Å
Cell c
8.2675
Å
α angle
84.77
°
β angle
63.32
°
γ angle
31.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2VZnTe4
Cs
4.00 · 25.0%
V
2.00 · 12.5%
Zn
2.00 · 12.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-0.6782
eV/atom
Corrected total energy
-60.2036
eV
Raw total energy
-60.2036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0660
eV
DOS at Fermi level
5.4920
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D4_876_spg15

Decomposition

Cs3VTe4 Cs2ZnTe2 V5Te8 ZnTe

Computed at

2025-02-28 22:12:37

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: agm017453409).

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 agm017453409
data_agm017453409
_cell_length_a     15.57605
_cell_length_b     13.97543
_cell_length_c     8.26750
_cell_angle_alpha  84.77339
_cell_angle_beta   63.31733
_cell_angle_gamma  31.90928
_cell_volume       670.72708
_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 0.81971 0.81971 0.18029 1.00000
  Cs2 Cs 0.18029 0.18029 0.81971 1.00000
  Cs3 Cs 0.43029 0.43029 0.06971 1.00000
  Cs4 Cs 0.06971 0.06971 0.43029 1.00000
  V1 V 0.25000 0.25000 0.25000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.75000 0.75000 0.75000 1.00000
  Zn2 Zn 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.72062 0.38742 0.08823 1.00000
  Te2 Te 0.80372 0.08823 0.38742 1.00000
  Te3 Te 0.08823 0.80372 0.72062 1.00000
  Te4 Te 0.38742 0.72062 0.80372 1.00000
  Te5 Te 0.52938 0.86258 0.16177 1.00000
  Te6 Te 0.44628 0.16177 0.86258 1.00000
  Te7 Te 0.16177 0.44628 0.52938 1.00000
  Te8 Te 0.86258 0.52938 0.44628 1.00000
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