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VTeRu

Alexandria ALEX

Alex-ID: agm005684413 · Space group: R3m (#160)

Basic Information

Formula
VTeRu
Alex-ID
agm005684413
Elements
3
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
131.39
ų
Cell a
4.1309
Å
Cell b
4.1309
Å
Cell c
9.2044
Å
α angle
77.05
°
β angle
89.99
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VTeRu
V
2.00 · 33.3%
Te
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1186
eV/atom
Formation energy
-0.2062
eV/atom
Corrected total energy
-44.3095
eV
Raw total energy
-44.3095
eV

Electronic Structure

Indirect band gap
0.3294
eV
Direct band gap
0.3295
eV
DOS at Fermi level
0.6554
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_725_spg160

Decomposition

Te2Ru V2Ru

Computed at

2023-06-19 13:11:52.855340

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: agm005684413).

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 agm005684413
data_agm005684413
_cell_length_a     4.13088
_cell_length_b     4.13091
_cell_length_c     9.20440
_cell_angle_alpha  77.05467
_cell_angle_beta   89.98759
_cell_angle_gamma  59.99311
_cell_volume       131.38864
_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 0.89790 0.90427 0.29729 1.00000
  V2 V 0.63892 0.42191 0.52145 1.00000
  Te1 Te 0.15681 0.38678 0.07312 1.00000
  Te2 Te 0.36290 0.97391 0.69376 1.00000
  Ru1 Ru 0.26671 0.16663 0.40389 1.00000
  Ru2 Ru 0.54338 0.61341 0.23344 1.00000
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