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Ce2ErS6

Alexandria ALEX

Alex-ID: agm097470801 · Space group: P1 (#1)

Basic Information

Formula
Ce2ErS6
Alex-ID
agm097470801
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
228.96
ų
Cell a
4.9407
Å
Cell b
5.3664
Å
Cell c
8.6726
Å
α angle
89.04
°
β angle
94.66
°
γ angle
87.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2ErS6
Ce
2.00 · 22.2%
Er
1.00 · 11.1%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2260
eV/atom
Formation energy
-1.9889
eV/atom
Corrected total energy
-59.0950
eV
Raw total energy
-55.1142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
9.3190
Total magnetisation
1.0390
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

CeS2 CeS3 Er2S3

Computed at

2025-04-07 07:28:22

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: agm097470801).

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 agm097470801
data_agm097470801
_cell_length_a     4.94074
_cell_length_b     5.36638
_cell_length_c     8.67265
_cell_angle_alpha  89.04162
_cell_angle_beta   94.65713
_cell_angle_gamma  87.70131
_cell_volume       228.95603
_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
  Ce1 Ce 0.84429 0.02154 0.00302 1.00000
  Ce2 Ce 0.23001 0.06111 0.52856 1.00000
  Er1 Er 0.37115 0.48543 0.21273 1.00000
  S1 S 0.62965 0.53237 0.93122 1.00000
  S2 S 0.34759 0.56721 0.51117 1.00000
  S3 S 0.88339 0.29769 0.28389 1.00000
  S4 S 0.05094 0.51372 0.92700 1.00000
  S5 S 0.36976 0.97810 0.16937 1.00000
  S6 S 0.77321 0.04283 0.68305 1.00000
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