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CaCe(TmS2)4

Alexandria ALEX

Alex-ID: agm004920331 · Space group: R3m (#160)

Basic Information

Formula
CaCe(TmS2)4
Alex-ID
agm004920331
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
370.81
ų
Cell a
8.0115
Å
Cell b
8.0115
Å
Cell c
8.1176
Å
α angle
60.43
°
β angle
60.43
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCe(TmS2)4
Ca
1.00 · 7.1%
Ce
1.00 · 7.1%
Tm
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1257
eV/atom
Formation energy
-2.3432
eV/atom
Corrected total energy
-91.6466
eV
Raw total energy
-86.3389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0147
Total magnetisation
1.4052
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

Ca(TmS2)2 CeS Tm2S3

Computed at

2022-07-02 15:24:00.586174

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: agm004920331).

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 agm004920331
data_agm004920331
_cell_length_a     8.01153
_cell_length_b     8.01153
_cell_length_c     8.11763
_cell_angle_alpha  60.43141
_cell_angle_beta   60.43141
_cell_angle_gamma  60.00000
_cell_volume       370.80565
_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
  Ca1 Ca 0.37419 0.37419 0.87743 1.00000
  Ce1 Ce 0.00094 0.00094 0.99717 1.00000
  Tm1 Tm 0.62558 0.62558 0.12327 1.00000
  Tm2 Tm 0.00175 0.49511 0.50140 1.00000
  Tm3 Tm 0.49511 0.00175 0.50140 1.00000
  Tm4 Tm 0.00175 0.00175 0.50140 1.00000
  S1 S 0.24621 0.78152 0.72607 1.00000
  S2 S 0.78152 0.24621 0.72607 1.00000
  S3 S 0.24621 0.24621 0.72607 1.00000
  S4 S 0.23882 0.23882 0.28353 1.00000
  S5 S 0.74936 0.23144 0.26984 1.00000
  S6 S 0.23144 0.74936 0.26984 1.00000
  S7 S 0.74936 0.74936 0.26984 1.00000
  S8 S 0.75777 0.75777 0.72668 1.00000
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