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V(CuTe2)4

Alexandria ALEX

Alex-ID: agm098166138 · Space group: Cm (#8)

Basic Information

Formula
V(CuTe2)4
Alex-ID
agm098166138
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
367.48
ų
Cell a
3.9880
Å
Cell b
10.6083
Å
Cell c
9.8182
Å
α angle
65.45
°
β angle
78.32
°
γ angle
79.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(CuTe2)4
V
1.00 · 7.7%
Cu
4.00 · 30.8%
Te
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1110
eV/atom
Formation energy
-0.0304
eV/atom
Corrected total energy
-51.2870
eV
Raw total energy
-51.2870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
6.2981
Total magnetisation
0.8665
μB

Additional Information

Prototype ID

AB4C8_2251_spg8

Decomposition

CuTe VCu3Te4 Te

Computed at

2025-06-22 18:47:37

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: agm098166138).

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 agm098166138
data_agm098166138
_cell_length_a     3.98803
_cell_length_b     10.60831
_cell_length_c     9.81818
_cell_angle_alpha  65.44751
_cell_angle_beta   78.31767
_cell_angle_gamma  79.18752
_cell_volume       367.48268
_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 0.40474 0.99223 0.04469 1.00000
  Cu1 Cu 0.89968 0.18694 0.85659 1.00000
  Cu2 Cu 0.14832 0.39662 0.15055 1.00000
  Cu3 Cu 0.89854 0.62426 0.42319 1.00000
  Cu4 Cu 0.15050 0.93720 0.60579 1.00000
  Te1 Te 0.30488 0.26665 0.96852 1.00000
  Te2 Te 0.44850 0.71090 0.23726 1.00000
  Te3 Te 0.74628 0.80669 0.54555 1.00000
  Te4 Te 0.01409 0.93796 0.87954 1.00000
  Te5 Te 0.79731 0.01332 0.23894 1.00000
  Te6 Te 0.11549 0.20227 0.41673 1.00000
  Te7 Te 0.95529 0.36380 0.58209 1.00000
  Te8 Te 0.61639 0.56117 0.05055 1.00000
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