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Cs3Ce(NdS3)2

Alexandria ALEX

Alex-ID: agm044793396 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Ce(NdS3)2
Alex-ID
agm044793396
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
381.15
ų
Cell a
10.3771
Å
Cell b
10.3771
Å
Cell c
9.4605
Å
α angle
69.06
°
β angle
110.94
°
γ angle
156.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Ce(NdS3)2
Cs
3.00 · 25.0%
Ce
1.00 · 8.3%
Nd
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-2.1200
eV/atom
Corrected total energy
-68.2521
eV
Raw total energy
-64.2713
eV

Electronic Structure

Indirect band gap
0.0449
eV
Direct band gap
0.0468
eV
DOS at Fermi level
4.6909
Total magnetisation
0.9782
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CsCeS2 CsNdS2

Computed at

2025-01-22 01:02:03

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: agm044793396).

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 agm044793396
data_agm044793396
_cell_length_a     10.37712
_cell_length_b     10.37712
_cell_length_c     9.46046
_cell_angle_alpha  69.06220
_cell_angle_beta   110.93780
_cell_angle_gamma  156.30385
_cell_volume       381.15163
_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 0.50000 1.00000
  Cs2 Cs 0.16707 0.83293 0.83351 1.00000
  Cs3 Cs 0.83293 0.16707 0.16649 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.16719 0.83281 0.33423 1.00000
  Nd2 Nd 0.83281 0.16719 0.66577 1.00000
  S1 S 0.65235 0.34765 0.11917 1.00000
  S2 S 0.31931 0.68069 0.45121 1.00000
  S3 S 0.34765 0.65235 0.88083 1.00000
  S4 S 0.98556 0.01444 0.78626 1.00000
  S5 S 0.01444 0.98556 0.21374 1.00000
  S6 S 0.68069 0.31931 0.54879 1.00000
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