Navigation

HEAS Data Platform · Materials Science Database

Rb2VAgSe4

Alexandria ALEX

Alex-ID: agm017264107 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Rb2VAgSe4
Alex-ID
agm017264107
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
520.72
ų
Cell a
14.2256
Å
Cell b
12.7104
Å
Cell c
7.6598
Å
α angle
84.74
°
β angle
62.84
°
γ angle
32.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2VAgSe4
Rb
4.00 · 25.0%
V
2.00 · 12.5%
Ag
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-0.8516
eV/atom
Corrected total energy
-69.3598
eV
Raw total energy
-69.3598
eV

Electronic Structure

Indirect band gap
0.7372
eV
Direct band gap
0.9734
eV
DOS at Fermi level
-0.0981
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_114_spg70

Decomposition

Rb2VAgSe4

Computed at

2024-12-06 10:30:21

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: agm017264107).

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 agm017264107
data_agm017264107
_cell_length_a     14.22562
_cell_length_b     12.71036
_cell_length_c     7.65980
_cell_angle_alpha  84.73807
_cell_angle_beta   62.83784
_cell_angle_gamma  32.42410
_cell_volume       520.72150
_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 0.82046 0.82046 0.17954 1.00000
  Rb2 Rb 0.17954 0.17954 0.82046 1.00000
  Rb3 Rb 0.42954 0.42954 0.07046 1.00000
  Rb4 Rb 0.07046 0.07046 0.42954 1.00000
  V1 V 0.75000 0.75000 0.75000 1.00000
  V2 V 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.25000 0.25000 0.25000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.66716 0.44515 0.13600 1.00000
  Se2 Se 0.75169 0.13600 0.44515 1.00000
  Se3 Se 0.13600 0.75169 0.66716 1.00000
  Se4 Se 0.44515 0.66716 0.75169 1.00000
  Se5 Se 0.58284 0.80485 0.11400 1.00000
  Se6 Se 0.49831 0.11400 0.80485 1.00000
  Se7 Se 0.11400 0.49831 0.58284 1.00000
  Se8 Se 0.80485 0.58284 0.49831 1.00000
Get direct link