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Cs3Tb(ErS3)2

Alexandria ALEX

Alex-ID: agm036534603 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Tb(ErS3)2
Alex-ID
agm036534603
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
350.23
ų
Cell a
10.1977
Å
Cell b
10.1977
Å
Cell c
9.3429
Å
α angle
67.10
°
β angle
67.10
°
γ angle
23.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Tb(ErS3)2
Cs
3.00 · 25.0%
Tb
1.00 · 8.3%
Er
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-2.1619
eV/atom
Corrected total energy
-67.0348
eV
Raw total energy
-63.0541
eV

Electronic Structure

Indirect band gap
2.1460
eV
Direct band gap
2.3111
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CsErS2 CsTbS2

Computed at

2024-11-03 03:41:43.906185

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: agm036534603).

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 agm036534603
data_agm036534603
_cell_length_a     10.19769
_cell_length_b     10.19769
_cell_length_c     9.34293
_cell_angle_alpha  67.10132
_cell_angle_beta   67.10132
_cell_angle_gamma  23.12730
_cell_volume       350.23068
_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 0.83357 0.83357 0.33247 1.00000
  Cs3 Cs 0.16643 0.16643 0.66753 1.00000
  Tb1 Tb 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.83267 0.83267 0.83407 1.00000
  Er2 Er 0.16733 0.16733 0.16593 1.00000
  S1 S 0.34748 0.34748 0.62374 1.00000
  S2 S 0.68225 0.68225 0.95604 1.00000
  S3 S 0.65252 0.65252 0.37626 1.00000
  S4 S 0.01646 0.01646 0.28546 1.00000
  S5 S 0.98354 0.98354 0.71454 1.00000
  S6 S 0.31775 0.31775 0.04396 1.00000
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