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Ce5(CrS6)2

Alexandria ALEX

Alex-ID: agm005683122 · Space group: C2/m (#12)

Basic Information

Formula
Ce5(CrS6)2
Alex-ID
agm005683122
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
441.23
ų
Cell a
6.9976
Å
Cell b
8.3974
Å
Cell c
8.6221
Å
α angle
105.11
°
β angle
90.00
°
γ angle
114.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5(CrS6)2
Ce
5.00 · 26.3%
Cr
2.00 · 10.5%
S
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-1.9920
eV/atom
Corrected total energy
-136.2941
eV
Raw total energy
-128.3325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
21.7087
Total magnetisation
8.1154
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

Cr2S3 Ce3S5 CrS2

Computed at

2023-06-26 10:46:52.954811

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: agm005683122).

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 agm005683122
data_agm005683122
_cell_length_a     6.99758
_cell_length_b     8.39735
_cell_length_c     8.62211
_cell_angle_alpha  105.11016
_cell_angle_beta   90.00000
_cell_angle_gamma  114.62351
_cell_volume       441.23180
_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 0.30498 0.60996 0.65377 1.00000
  Ce2 Ce 0.31413 0.62826 0.15526 1.00000
  Ce3 Ce 0.00000 0.00000 0.50000 1.00000
  Ce4 Ce 0.68587 0.37174 0.84474 1.00000
  Ce5 Ce 0.69502 0.39004 0.34623 1.00000
  Cr1 Cr 0.75165 0.00000 0.00000 1.00000
  Cr2 Cr 0.24835 0.00000 0.00000 1.00000
  S1 S 0.99924 0.99847 0.18533 1.00000
  S2 S 0.08574 0.67226 0.91608 1.00000
  S3 S 0.58651 0.67226 0.91608 1.00000
  S4 S 0.09803 0.69691 0.42718 1.00000
  S5 S 0.59888 0.69691 0.42718 1.00000
  S6 S 0.49732 0.99465 0.80326 1.00000
  S7 S 0.50268 0.00535 0.19674 1.00000
  S8 S 0.90197 0.30309 0.57282 1.00000
  S9 S 0.40112 0.30309 0.57282 1.00000
  S10 S 0.91426 0.32774 0.08392 1.00000
  S11 S 0.41349 0.32774 0.08392 1.00000
  S12 S 0.00076 0.00153 0.81467 1.00000
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