Navigation

HEAS Data Platform · Materials Science Database

CsMnBiS3

Alexandria ALEX

Alex-ID: agm005035494 · Space group: P2_1/m (#11)

Basic Information

Formula
CsMnBiS3
Alex-ID
agm005035494
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
380.99
ų
Cell a
4.1828
Å
Cell b
9.6337
Å
Cell c
9.9681
Å
α angle
108.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMnBiS3
Cs
2.00 · 16.7%
Mn
2.00 · 16.7%
Bi
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0553
eV/atom
Formation energy
-1.0394
eV/atom
Corrected total energy
-65.0515
eV
Raw total energy
-61.0707
eV

Electronic Structure

Indirect band gap
0.6787
eV
Direct band gap
0.6923
eV
DOS at Fermi level
-0.1664
Total magnetisation
10.0002
μB

Additional Information

Prototype ID

ABCD3_529_spg11

Decomposition

CsBi3S5 Cs2Mn3S4

Computed at

2022-07-10 01:42:30.238462

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: agm005035494).

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 agm005035494
data_agm005035494
_cell_length_a     4.18284
_cell_length_b     9.63368
_cell_length_c     9.96813
_cell_angle_alpha  108.46762
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       380.99191
_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 0.75000 0.80432 0.76729 1.00000
  Cs2 Cs 0.25000 0.19568 0.23271 1.00000
  Mn1 Mn 0.25000 0.09148 0.60854 1.00000
  Mn2 Mn 0.75000 0.90852 0.39146 1.00000
  Bi1 Bi 0.25000 0.65795 0.13621 1.00000
  Bi2 Bi 0.75000 0.34205 0.86379 1.00000
  S1 S 0.25000 0.82624 0.47284 1.00000
  S2 S 0.75000 0.86081 0.14251 1.00000
  S3 S 0.75000 0.45283 0.14353 1.00000
  S4 S 0.75000 0.17376 0.52716 1.00000
  S5 S 0.25000 0.54717 0.85647 1.00000
  S6 S 0.25000 0.13919 0.85749 1.00000
Get direct link