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Rb3V2Ag3S8

Alexandria ALEX

Alex-ID: agm009302256 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Rb3V2Ag3S8
Alex-ID
agm009302256
Elements
4
Sites
32
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
928.80
ų
Cell a
12.7774
Å
Cell b
12.7774
Å
Cell c
14.3185
Å
α angle
63.30
°
β angle
116.70
°
γ angle
153.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3V2Ag3S8
Rb
6.00 · 18.8%
V
4.00 · 12.5%
Ag
6.00 · 18.8%
S
16.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1652
eV/atom
Corrected total energy
-162.7130
eV
Raw total energy
-152.0977
eV

Electronic Structure

Indirect band gap
1.0622
eV
Direct band gap
1.1718
eV
DOS at Fermi level
-0.0462
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3D8_2_spg15

Decomposition

Rb3V2Ag3S8

Computed at

2024-12-10 09:24:01

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: agm009302256).

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 agm009302256
data_agm009302256
_cell_length_a     12.77735
_cell_length_b     12.77735
_cell_length_c     14.31845
_cell_angle_alpha  63.30204
_cell_angle_beta   116.69796
_cell_angle_gamma  153.38989
_cell_volume       928.79927
_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 0.39143 0.78615 0.89523 1.00000
  Rb2 Rb 0.60857 0.21385 0.10477 1.00000
  Rb3 Rb 0.21385 0.60857 0.39523 1.00000
  Rb4 Rb 0.00000 0.00000 0.00000 1.00000
  Rb5 Rb 0.78615 0.39143 0.60477 1.00000
  Rb6 Rb 0.00000 0.00000 0.50000 1.00000
  V1 V 0.81174 0.56168 0.27603 1.00000
  V2 V 0.18826 0.43832 0.72397 1.00000
  V3 V 0.43832 0.18826 0.77603 1.00000
  V4 V 0.56168 0.81174 0.22397 1.00000
  Ag1 Ag 0.67956 0.67956 0.25000 1.00000
  Ag2 Ag 0.32044 0.32044 0.75000 1.00000
  Ag3 Ag 0.30995 0.06004 0.28627 1.00000
  Ag4 Ag 0.06004 0.30995 0.21373 1.00000
  Ag5 Ag 0.69005 0.93996 0.71373 1.00000
  Ag6 Ag 0.93996 0.69005 0.78627 1.00000
  S1 S 0.47119 0.57374 0.84305 1.00000
  S2 S 0.94324 0.25342 0.81494 1.00000
  S3 S 0.71664 0.31016 0.87921 1.00000
  S4 S 0.97717 0.78372 0.37924 1.00000
  S5 S 0.02283 0.21628 0.62076 1.00000
  S6 S 0.57374 0.47119 0.65695 1.00000
  S7 S 0.21628 0.02283 0.87924 1.00000
  S8 S 0.52881 0.42626 0.15695 1.00000
  S9 S 0.78372 0.97717 0.12076 1.00000
  S10 S 0.68984 0.28336 0.37921 1.00000
  S11 S 0.31016 0.71664 0.62079 1.00000
  S12 S 0.28336 0.68984 0.12079 1.00000
  S13 S 0.25342 0.94324 0.68506 1.00000
  S14 S 0.05676 0.74658 0.18506 1.00000
  S15 S 0.42626 0.52881 0.34305 1.00000
  S16 S 0.74658 0.05676 0.31494 1.00000
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