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RbV2PtSe8

Alexandria ALEX

Alex-ID: agm004893383 · Space group: R-3 (#148)

Basic Information

Formula
RbV2PtSe8
Alex-ID
agm004893383
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
337.52
ų
Cell a
6.3136
Å
Cell b
6.3136
Å
Cell c
10.4344
Å
α angle
72.39
°
β angle
72.39
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbV2PtSe8
Rb
1.00 · 8.3%
V
2.00 · 16.7%
Pt
1.00 · 8.3%
Se
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2353
eV/atom
Formation energy
-0.4000
eV/atom
Corrected total energy
-58.0178
eV
Raw total energy
-58.0178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1449
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

V2Se9 VSe2 Rb3VSe4 PtSe2

Computed at

2023-01-06 12:08:09.316403

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: agm004893383).

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 agm004893383
data_agm004893383
_cell_length_a     6.31364
_cell_length_b     6.31364
_cell_length_c     10.43442
_cell_angle_alpha  72.38984
_cell_angle_beta   72.38984
_cell_angle_gamma  60.00000
_cell_volume       337.51683
_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 0.50000 0.50000 0.50000 1.00000
  V1 V 0.26007 0.26007 0.21978 1.00000
  V2 V 0.73993 0.73993 0.78022 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.18296 0.18296 0.45112 1.00000
  Se2 Se 0.63502 0.27907 0.15429 1.00000
  Se3 Se 0.81704 0.81704 0.54888 1.00000
  Se4 Se 0.93163 0.63502 0.15429 1.00000
  Se5 Se 0.06837 0.36498 0.84571 1.00000
  Se6 Se 0.27907 0.93163 0.15429 1.00000
  Se7 Se 0.72093 0.06837 0.84571 1.00000
  Se8 Se 0.36498 0.72093 0.84571 1.00000
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