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VReTe4

Alexandria ALEX

Alex-ID: agm005844151 · Space group: Cm (#8)

Basic Information

Formula
VReTe4
Alex-ID
agm005844151
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
163.24
ų
Cell a
3.4602
Å
Cell b
7.9293
Å
Cell c
6.2271
Å
α angle
101.45
°
β angle
90.00
°
γ angle
102.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VReTe4
V
1.00 · 16.7%
Re
1.00 · 16.7%
Te
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-0.1986
eV/atom
Corrected total energy
-35.3247
eV
Raw total energy
-35.3247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1382
eV
DOS at Fermi level
1.6499
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_3135_spg2

Decomposition

ReTe2 VTe2

Computed at

2023-07-31 15:25:17.382937

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: agm005844151).

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 agm005844151
data_agm005844151
_cell_length_a     3.46019
_cell_length_b     7.92928
_cell_length_c     6.22711
_cell_angle_alpha  101.44880
_cell_angle_beta   89.99721
_cell_angle_gamma  102.61269
_cell_volume       163.24397
_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 0.99322 0.98648 0.06732 1.00000
  Re1 Re 0.50632 0.01259 0.43328 1.00000
  Te1 Te 0.90495 0.81009 0.63423 1.00000
  Te2 Te 0.13436 0.26849 0.39211 1.00000
  Te3 Te 0.36539 0.73102 0.10026 1.00000
  Te4 Te 0.59568 0.19124 0.87274 1.00000
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