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Rb2VTe2

Alexandria ALEX

Alex-ID: agm005962976 · Space group: Ibam (#72)

Basic Information

Formula
Rb2VTe2
Alex-ID
agm005962976
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
402.75
ų
Cell a
6.8649
Å
Cell b
7.9254
Å
Cell c
9.0710
Å
α angle
115.90
°
β angle
112.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2VTe2
Rb
4.00 · 40.0%
V
2.00 · 20.0%
Te
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1003
eV/atom
Formation energy
-0.6473
eV/atom
Corrected total energy
-41.1468
eV
Raw total energy
-41.1468
eV

Electronic Structure

Indirect band gap
0.0985
eV
Direct band gap
0.0985
eV
DOS at Fermi level
3.3517
Total magnetisation
6.0001
μB

Additional Information

Prototype ID

AB2C2_1646_spg72

Decomposition

Rb3VTe4 Rb(VTe)3 Rb2Te

Computed at

2023-08-04 12:39:30.650882

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: agm005962976).

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 agm005962976
data_agm005962976
_cell_length_a     6.86487
_cell_length_b     7.92545
_cell_length_c     9.07098
_cell_angle_alpha  115.90355
_cell_angle_beta   112.23445
_cell_angle_gamma  90.00000
_cell_volume       402.75197
_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
  Rb1 Rb 0.85658 0.69173 0.71316 1.00000
  Rb2 Rb 0.14342 0.30827 0.28684 1.00000
  Rb3 Rb 0.64342 0.97857 0.28684 1.00000
  Rb4 Rb 0.35658 0.02143 0.71316 1.00000
  V1 V 0.75000 0.50000 0.00000 1.00000
  V2 V 0.25000 0.50000 0.00000 1.00000
  Te1 Te 0.39603 0.58302 0.79207 1.00000
  Te2 Te 0.60397 0.41698 0.20793 1.00000
  Te3 Te 0.10397 0.79095 0.20793 1.00000
  Te4 Te 0.89603 0.20905 0.79207 1.00000
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