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Rb2VNiSe4

Alexandria ALEX

Alex-ID: agm017652633 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Rb2VNiSe4
Alex-ID
agm017652633
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
490.44
ų
Cell a
14.2699
Å
Cell b
12.7644
Å
Cell c
7.5265
Å
α angle
85.24
°
β angle
63.05
°
γ angle
31.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2VNiSe4
Rb
4.00 · 25.0%
V
2.00 · 12.5%
Ni
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8863
eV/atom
Corrected total energy
-75.7803
eV
Raw total energy
-75.7803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.4154
Total magnetisation
2.0562
μB

Additional Information

Prototype ID

ABC2D4_114_spg70

Decomposition

Rb2VNiSe4

Computed at

2024-09-13 12:58:08.018410

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: agm017652633).

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 agm017652633
data_agm017652633
_cell_length_a     14.26995
_cell_length_b     12.76437
_cell_length_c     7.52645
_cell_angle_alpha  85.23974
_cell_angle_beta   63.05065
_cell_angle_gamma  31.70961
_cell_volume       490.44057
_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 0.67845 0.67845 0.32155 1.00000
  Rb2 Rb 0.32155 0.32155 0.67845 1.00000
  Rb3 Rb 0.57155 0.57155 0.92845 1.00000
  Rb4 Rb 0.92845 0.92845 0.57155 1.00000
  V1 V 0.75000 0.75000 0.75000 1.00000
  V2 V 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.25000 0.25000 0.25000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.59589 0.29754 0.21525 1.00000
  Se2 Se 0.89132 0.21525 0.29754 1.00000
  Se3 Se 0.21525 0.89132 0.59589 1.00000
  Se4 Se 0.29754 0.59589 0.89132 1.00000
  Se5 Se 0.65411 0.95246 0.03475 1.00000
  Se6 Se 0.35868 0.03475 0.95246 1.00000
  Se7 Se 0.03475 0.35868 0.65411 1.00000
  Se8 Se 0.95246 0.65411 0.35868 1.00000
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