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CaCe(PmS2)4

Alexandria ALEX

Alex-ID: agm004920344 · Space group: R3m (#160)

Basic Information

Formula
CaCe(PmS2)4
Alex-ID
agm004920344
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
405.42
ų
Cell a
8.2939
Å
Cell b
8.2939
Å
Cell c
8.3213
Å
α angle
60.11
°
β angle
60.11
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCe(PmS2)4
Ca
1.00 · 7.1%
Ce
1.00 · 7.1%
Pm
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1215
eV/atom
Formation energy
-2.3390
eV/atom
Corrected total energy
-92.7046
eV
Raw total energy
-87.3969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8285
Total magnetisation
-1.3745
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

Pm2S3 CeS CaS

Computed at

2022-07-02 15:25:57.807048

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: agm004920344).

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 agm004920344
data_agm004920344
_cell_length_a     8.29386
_cell_length_b     8.29386
_cell_length_c     8.32130
_cell_angle_alpha  60.10904
_cell_angle_beta   60.10904
_cell_angle_gamma  60.00000
_cell_volume       405.41824
_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 0.37515 0.37515 0.87454 1.00000
  Ce1 Ce 0.00133 0.00133 0.99600 1.00000
  Pm1 Pm 0.62498 0.62498 0.12506 1.00000
  Pm2 Pm 0.00178 0.49493 0.50150 1.00000
  Pm3 Pm 0.49493 0.00178 0.50150 1.00000
  Pm4 Pm 0.00178 0.00178 0.50150 1.00000
  S1 S 0.24213 0.77664 0.73909 1.00000
  S2 S 0.77664 0.24213 0.73909 1.00000
  S3 S 0.24213 0.24213 0.73909 1.00000
  S4 S 0.24138 0.24138 0.27587 1.00000
  S5 S 0.75675 0.22640 0.26011 1.00000
  S6 S 0.22640 0.75675 0.26011 1.00000
  S7 S 0.75675 0.75675 0.26011 1.00000
  S8 S 0.75787 0.75787 0.72640 1.00000
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