Navigation

HEAS Data Platform · Materials Science Database

Cs2RbSbS3

Alexandria ALEX

Alex-ID: agm071361367 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
Cs2RbSbS3
Alex-ID
agm071361367
Elements
4
Sites
28
Space group
P2_13 (#198)
Crystal system
cubic
Volume
1,133.73
ų
Cell a
10.4272
Å
Cell b
10.4272
Å
Cell c
10.4272
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2RbSbS3
Cs
8.00 · 28.6%
Rb
4.00 · 14.3%
Sb
4.00 · 14.3%
S
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0221
eV/atom
Formation energy
-1.2476
eV/atom
Corrected total energy
-111.6731
eV
Raw total energy
-103.7115
eV

Electronic Structure

Indirect band gap
2.5967
eV
Direct band gap
2.6353
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D3_58_spg198

Decomposition

Cs3SbS3 Rb3SbS3

Computed at

2024-10-02 07:37:18.588513

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: agm071361367).

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 agm071361367
data_agm071361367
_cell_length_a     10.42724
_cell_length_b     10.42724
_cell_length_c     10.42724
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1133.72759
_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
  Cs1 Cs 0.18864 0.68864 0.81136 1.00000
  Cs2 Cs 0.68864 0.81136 0.18864 1.00000
  Cs3 Cs 0.81136 0.18864 0.68864 1.00000
  Cs4 Cs 0.31136 0.31136 0.31136 1.00000
  Cs5 Cs 0.68662 0.18662 0.31338 1.00000
  Cs6 Cs 0.18662 0.31338 0.68662 1.00000
  Cs7 Cs 0.31338 0.68662 0.18662 1.00000
  Cs8 Cs 0.81338 0.81338 0.81338 1.00000
  Rb1 Rb 0.91085 0.41085 0.08915 1.00000
  Rb2 Rb 0.41085 0.08915 0.91085 1.00000
  Rb3 Rb 0.08915 0.91085 0.41085 1.00000
  Rb4 Rb 0.58915 0.58915 0.58915 1.00000
  Sb1 Sb 0.46919 0.96919 0.53081 1.00000
  Sb2 Sb 0.96919 0.53081 0.46919 1.00000
  Sb3 Sb 0.53081 0.46919 0.96919 1.00000
  Sb4 Sb 0.03081 0.03081 0.03081 1.00000
  S1 S 0.01121 0.80639 0.09978 1.00000
  S2 S 0.90022 0.51121 0.69361 1.00000
  S3 S 0.30639 0.40022 0.98879 1.00000
  S4 S 0.51121 0.69361 0.90022 1.00000
  S5 S 0.40022 0.98879 0.30639 1.00000
  S6 S 0.80639 0.09978 0.01121 1.00000
  S7 S 0.98879 0.30639 0.40022 1.00000
  S8 S 0.09978 0.01121 0.80639 1.00000
  S9 S 0.69361 0.90022 0.51121 1.00000
  S10 S 0.48879 0.19361 0.59978 1.00000
  S11 S 0.59978 0.48879 0.19361 1.00000
  S12 S 0.19361 0.59978 0.48879 1.00000
Get direct link