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Rb2AlVS4

Alexandria ALEX

Alex-ID: agm004770002 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Rb2AlVS4
Alex-ID
agm004770002
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
480.77
ų
Cell a
5.8438
Å
Cell b
7.5337
Å
Cell c
12.2027
Å
α angle
84.67
°
β angle
76.15
°
γ angle
67.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2AlVS4
Rb
4.00 · 25.0%
Al
2.00 · 12.5%
V
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0876
eV/atom
Formation energy
-1.4578
eV/atom
Corrected total energy
-85.9425
eV
Raw total energy
-80.6348
eV

Electronic Structure

Indirect band gap
0.2616
eV
Direct band gap
0.3762
eV
DOS at Fermi level
1.1216
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D4_114_spg70

Decomposition

Rb(V3S4)3 RbAlS2 Rb3VS4 Rb3AlS3

Computed at

2022-07-12 10:01:40.482752

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: agm004770002).

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 agm004770002
data_agm004770002
_cell_length_a     5.84380
_cell_length_b     7.53368
_cell_length_c     12.20270
_cell_angle_alpha  84.67137
_cell_angle_beta   76.14610
_cell_angle_gamma  67.17955
_cell_volume       480.77105
_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 0.17808 0.00000 0.64385 1.00000
  Rb2 Rb 0.82192 0.00000 0.35615 1.00000
  Rb3 Rb 0.57192 0.50000 0.85615 1.00000
  Rb4 Rb 0.92808 0.50000 0.14385 1.00000
  Al1 Al 0.75000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  V1 V 0.25000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.00000 1.00000
  S1 S 0.28531 0.81474 0.10167 1.00000
  S2 S 0.20171 0.18526 0.89833 1.00000
  S3 S 0.89995 0.81474 0.89833 1.00000
  S4 S 0.61302 0.18526 0.10167 1.00000
  S5 S 0.46469 0.68526 0.39833 1.00000
  S6 S 0.54829 0.31474 0.60167 1.00000
  S7 S 0.85005 0.68526 0.60167 1.00000
  S8 S 0.13698 0.31474 0.39833 1.00000
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