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RbVSe2

Alexandria ALEX

Alex-ID: agm002902151 · Space group: I-42d (#122)

Basic Information

Formula
RbVSe2
Alex-ID
agm002902151
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
258.40
ų
Cell a
7.4543
Å
Cell b
7.4543
Å
Cell c
7.0291
Å
α angle
57.98
°
β angle
57.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbVSe2
Rb
2.00 · 25.0%
Se
4.00 · 50.0%
V
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1193
eV/atom
Formation energy
-0.8281
eV/atom
Corrected total energy
-40.7598
eV
Raw total energy
-40.7598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7491
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2_33_spg122

Decomposition

Rb(V3Se4)4 Rb3VSe4 V9Se8

Computed at

2020-06-30 15:23:00

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: agm002902151).

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 agm002902151
data_agm002902151
_cell_length_a     7.45429
_cell_length_b     7.45429
_cell_length_c     7.02910
_cell_angle_alpha  57.97801
_cell_angle_beta   57.97801
_cell_angle_gamma  90.00000
_cell_volume       258.39926
_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 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.51132 0.12500 0.25000 1.00000
  Se2 Se 0.23868 0.62500 0.25000 1.00000
  Se3 Se 0.37500 0.48868 0.75000 1.00000
  Se4 Se 0.87500 0.76132 0.75000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.25000 0.75000 0.50000 1.00000
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