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Cs2Ce2CuS6

Alexandria ALEX

Alex-ID: agm004585463 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Ce2CuS6
Alex-ID
agm004585463
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
346.08
ų
Cell a
7.0714
Å
Cell b
7.0714
Å
Cell c
8.5207
Å
α angle
97.20
°
β angle
97.20
°
γ angle
122.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Ce2CuS6
Cs
2.00 · 18.2%
Ce
2.00 · 18.2%
Cu
1.00 · 9.1%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1758
eV/atom
Formation energy
-1.6317
eV/atom
Corrected total energy
-60.4541
eV
Raw total energy
-56.4734
eV

Electronic Structure

Indirect band gap
0.1666
eV
Direct band gap
0.3082
eV
DOS at Fermi level
3.1238
Total magnetisation
0.9429
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Cs(CeS2)2 Cs2(CeS2)3 Cs2S5 CsCeCuS3

Computed at

2022-06-25 00:07:20.595387

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: agm004585463).

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 agm004585463
data_agm004585463
_cell_length_a     7.07141
_cell_length_b     7.07141
_cell_length_c     8.52068
_cell_angle_alpha  97.20123
_cell_angle_beta   97.20123
_cell_angle_gamma  122.69842
_cell_volume       346.08227
_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 0.84386 0.15614 0.00000 1.00000
  Cs2 Cs 0.15614 0.84386 0.00000 1.00000
  Ce1 Ce 0.33449 0.66551 0.50000 1.00000
  Ce2 Ce 0.66551 0.33449 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  S1 S 0.76327 0.76327 0.65006 1.00000
  S2 S 0.05742 0.40856 0.68336 1.00000
  S3 S 0.23673 0.23673 0.34994 1.00000
  S4 S 0.40856 0.05742 0.68336 1.00000
  S5 S 0.94258 0.59144 0.31664 1.00000
  S6 S 0.59144 0.94258 0.31664 1.00000
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