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Cs3Er(BiS3)2

Alexandria ALEX

Alex-ID: agm034305556 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Er(BiS3)2
Alex-ID
agm034305556
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
366.22
ų
Cell a
10.2768
Å
Cell b
10.2768
Å
Cell c
9.4134
Å
α angle
68.43
°
β angle
68.43
°
γ angle
23.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Er(BiS3)2
Cs
3.00 · 25.0%
Er
1.00 · 8.3%
Bi
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-1.4491
eV/atom
Corrected total energy
-57.0483
eV
Raw total energy
-53.0675
eV

Electronic Structure

Indirect band gap
1.8725
eV
Direct band gap
2.0842
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_544_spg12

Decomposition

Cs3Er(BiS3)2

Computed at

2024-10-26 05:38:55.365710

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: agm034305556).

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 agm034305556
data_agm034305556
_cell_length_a     10.27677
_cell_length_b     10.27677
_cell_length_c     9.41340
_cell_angle_alpha  68.42561
_cell_angle_beta   68.42561
_cell_angle_gamma  23.41948
_cell_volume       366.22216
_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 0.50000 0.50000 0.00000 1.00000
  Cs2 Cs 0.83139 0.83139 0.33226 1.00000
  Cs3 Cs 0.16861 0.16861 0.66774 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.83620 0.83620 0.82941 1.00000
  Bi2 Bi 0.16380 0.16380 0.17059 1.00000
  S1 S 0.35233 0.35233 0.60824 1.00000
  S2 S 0.67909 0.67909 0.95188 1.00000
  S3 S 0.64767 0.64767 0.39176 1.00000
  S4 S 0.01173 0.01173 0.29483 1.00000
  S5 S 0.98827 0.98827 0.70517 1.00000
  S6 S 0.32091 0.32091 0.04812 1.00000
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