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Rb2LiVSe4

Alexandria ALEX

Alex-ID: agm017706924 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Rb2LiVSe4
Alex-ID
agm017706924
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
518.56
ų
Cell a
14.0691
Å
Cell b
12.6291
Å
Cell c
7.5615
Å
α angle
84.37
°
β angle
63.29
°
γ angle
32.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2LiVSe4
Rb
4.00 · 25.0%
Li
2.00 · 12.5%
V
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0721
eV/atom
Corrected total energy
-71.0133
eV
Raw total energy
-71.0133
eV

Electronic Structure

Indirect band gap
1.1471
eV
Direct band gap
1.1471
eV
DOS at Fermi level
-0.0078
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_114_spg70

Decomposition

Rb2LiVSe4

Computed at

2024-09-26 11:47:29.336513

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: agm017706924).

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 agm017706924
data_agm017706924
_cell_length_a     14.06911
_cell_length_b     12.62910
_cell_length_c     7.56155
_cell_angle_alpha  84.37168
_cell_angle_beta   63.29347
_cell_angle_gamma  32.33485
_cell_volume       518.55769
_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 0.67894 0.67894 0.32106 1.00000
  Rb2 Rb 0.92894 0.92894 0.57106 1.00000
  Rb3 Rb 0.57106 0.57106 0.92894 1.00000
  Rb4 Rb 0.32106 0.32106 0.67894 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.25000 0.25000 0.25000 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.75000 0.75000 0.75000 1.00000
  Se1 Se 0.68224 0.92552 0.01023 1.00000
  Se2 Se 0.56776 0.32448 0.23977 1.00000
  Se3 Se 0.92552 0.68224 0.38201 1.00000
  Se4 Se 0.23977 0.86799 0.56776 1.00000
  Se5 Se 0.32448 0.56776 0.86799 1.00000
  Se6 Se 0.86799 0.23977 0.32448 1.00000
  Se7 Se 0.01023 0.38201 0.68224 1.00000
  Se8 Se 0.38201 0.01023 0.92552 1.00000
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