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Cs2Ce(ErS3)2

Alexandria ALEX

Alex-ID: agm004587151 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Ce(ErS3)2
Alex-ID
agm004587151
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
348.56
ų
Cell a
6.9938
Å
Cell b
6.9938
Å
Cell c
8.5631
Å
α angle
97.90
°
β angle
97.90
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Ce(ErS3)2
Cs
2.00 · 18.2%
Ce
1.00 · 9.1%
Er
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2152
eV/atom
Corrected total energy
-65.9043
eV
Raw total energy
-61.9235
eV

Electronic Structure

Indirect band gap
1.2398
eV
Direct band gap
1.2407
eV
DOS at Fermi level
-0.0053
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Cs2Ce(ErS3)2

Computed at

2022-06-25 21:03:27.846398

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: agm004587151).

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 agm004587151
data_agm004587151
_cell_length_a     6.99380
_cell_length_b     6.99380
_cell_length_c     8.56305
_cell_angle_alpha  97.89647
_cell_angle_beta   97.89647
_cell_angle_gamma  120.05387
_cell_volume       348.55785
_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 0.83232 0.16768 0.00000 1.00000
  Cs2 Cs 0.16768 0.83232 0.00000 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.33363 0.66637 0.50000 1.00000
  Er2 Er 0.66637 0.33363 0.50000 1.00000
  S1 S 0.72615 0.72615 0.67581 1.00000
  S2 S 0.05785 0.39293 0.67579 1.00000
  S3 S 0.27385 0.27385 0.32419 1.00000
  S4 S 0.39293 0.05785 0.67579 1.00000
  S5 S 0.94215 0.60707 0.32421 1.00000
  S6 S 0.60707 0.94215 0.32421 1.00000
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