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CsBeBiS3

Alexandria ALEX

Alex-ID: agm005035430 · Space group: P2_1/m (#11)

Basic Information

Formula
CsBeBiS3
Alex-ID
agm005035430
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
349.80
ų
Cell a
3.9524
Å
Cell b
9.8931
Å
Cell c
9.5208
Å
α angle
110.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBeBiS3
Cs
2.00 · 16.7%
Be
2.00 · 16.7%
Bi
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
-1.1631
eV/atom
Corrected total energy
-55.6497
eV
Raw total energy
-51.6689
eV

Electronic Structure

Indirect band gap
1.9298
eV
Direct band gap
2.2224
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_1_spg11

Decomposition

CsBiS2 BeS

Computed at

2022-07-05 12:06:36.945461

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: agm005035430).

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 agm005035430
data_agm005035430
_cell_length_a     3.95243
_cell_length_b     9.89311
_cell_length_c     9.52078
_cell_angle_alpha  110.01354
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       349.79814
_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 0.25000 0.19084 0.23163 1.00000
  Cs2 Cs 0.75000 0.80916 0.76837 1.00000
  Be1 Be 0.25000 0.07507 0.59941 1.00000
  Be2 Be 0.75000 0.92493 0.40059 1.00000
  Bi1 Bi 0.25000 0.65958 0.14592 1.00000
  Bi2 Bi 0.75000 0.34042 0.85408 1.00000
  S1 S 0.75000 0.86570 0.16662 1.00000
  S2 S 0.25000 0.13430 0.83338 1.00000
  S3 S 0.25000 0.85352 0.47568 1.00000
  S4 S 0.75000 0.14648 0.52432 1.00000
  S5 S 0.75000 0.44934 0.15086 1.00000
  S6 S 0.25000 0.55066 0.84914 1.00000
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