Navigation

HEAS Data Platform · Materials Science Database

CeCu2S3

Alexandria ALEX

Alex-ID: agm013001663 · Space group: C2/m (#12)

Basic Information

Formula
CeCu2S3
Alex-ID
agm013001663
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.29
ų
Cell a
3.9721
Å
Cell b
7.0605
Å
Cell c
8.8214
Å
α angle
88.47
°
β angle
102.99
°
γ angle
106.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeCu2S3
Ce
2.00 · 16.7%
Cu
4.00 · 33.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0455
eV/atom
Formation energy
-1.2911
eV/atom
Corrected total energy
-68.7654
eV
Raw total energy
-64.7846
eV

Electronic Structure

Indirect band gap
0.1479
eV
Direct band gap
0.1868
eV
DOS at Fermi level
1.8410
Total magnetisation
0.3005
μB

Additional Information

Prototype ID

AB2C3_1827_spg15

Decomposition

Ce(CuS)4 Ce3Cu2S7

Computed at

2025-04-15 10:14:06

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: agm013001663).

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 agm013001663
data_agm013001663
_cell_length_a     3.97210
_cell_length_b     7.06052
_cell_length_c     8.82140
_cell_angle_alpha  88.46720
_cell_angle_beta   102.98925
_cell_angle_gamma  106.22764
_cell_volume       231.28974
_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 0.66968 0.07338 0.26688 1.00000
  Ce2 Ce 0.33032 0.92662 0.73312 1.00000
  Cu1 Cu 0.77652 0.60775 0.94342 1.00000
  Cu2 Cu 0.22348 0.39225 0.05658 1.00000
  Cu3 Cu 0.92992 0.52444 0.34121 1.00000
  Cu4 Cu 0.07008 0.47556 0.65879 1.00000
  S1 S 0.33979 0.36307 0.32022 1.00000
  S2 S 0.66021 0.63693 0.67978 1.00000
  S3 S 0.60608 0.24503 0.96762 1.00000
  S4 S 0.39392 0.75497 0.03238 1.00000
  S5 S 0.11703 0.84699 0.38641 1.00000
  S6 S 0.88297 0.15301 0.61359 1.00000
Get direct link