Rb(V3S4)4

Alexandria ALEX

Alex-ID: agm018299093 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

Rb(V3S4)4

Alex-ID

agm018299093

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

474.41

Å³

Cell a

9.7469

Cell b

9.7469

Cell c

9.2010

α angle

61.83

β angle

118.17

γ angle

141.18

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb(V3S4)4

1.00 · 3.4%

12.00 · 41.4%

16.00 · 55.2%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.4085

eV/atom

Corrected total energy

-217.2758

Raw total energy

-206.6604

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

18.7409

Total magnetisation

-0.0001

μB

Additional Information

Prototype ID

AB12C16_3_spg2

Decomposition

Rb(V3S4)4

Computed at

2025-01-29 12:51:08

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: agm018299093).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm018299093
data_agm018299093
_cell_length_a     9.74695
_cell_length_b     9.74695
_cell_length_c     9.20095
_cell_angle_alpha  61.83352
_cell_angle_beta   118.16648
_cell_angle_gamma  141.17857
_cell_volume       474.41234
_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 0.37486 0.62514 0.00030 1.00000
  V1 V 0.11769 0.88231 0.11905 1.00000
  V2 V 0.61919 0.38081 0.11606 1.00000
  V3 V 0.31604 0.68396 0.36746 1.00000
  V4 V 0.81607 0.18393 0.37205 1.00000
  V5 V 0.18835 0.81165 0.51082 1.00000
  V6 V 0.69154 0.30846 0.51526 1.00000
  V7 V 0.38726 0.12914 0.88322 1.00000
  V8 V 0.87086 0.61274 0.88322 1.00000
  V9 V 0.18104 0.31439 0.62540 1.00000
  V10 V 0.68561 0.81896 0.62540 1.00000
  V11 V 0.30594 0.18175 0.49137 1.00000
  V12 V 0.81825 0.69406 0.49137 1.00000
  S1 S 0.54076 0.45924 0.66396 1.00000
  S2 S 0.04248 0.95752 0.66958 1.00000
  S3 S 0.95787 0.54163 0.33344 1.00000
  S4 S 0.45837 0.04213 0.33344 1.00000
  S5 S 0.72778 0.27222 0.05464 1.00000
  S6 S 0.22235 0.77765 0.05237 1.00000
  S7 S 0.84883 0.15117 0.65160 1.00000
  S8 S 0.34743 0.65257 0.64240 1.00000
  S9 S 0.55377 0.44623 0.30386 1.00000
  S10 S 0.04870 0.95130 0.29489 1.00000
  S11 S 0.77170 0.72851 0.94663 1.00000
  S12 S 0.27149 0.22830 0.94663 1.00000
  S13 S 0.65381 0.85091 0.34693 1.00000
  S14 S 0.14909 0.34619 0.34693 1.00000
  S15 S 0.95061 0.54769 0.70663 1.00000
  S16 S 0.45231 0.04939 0.70663 1.00000

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