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Ce3Pm3ScS8

Alexandria ALEX

Alex-ID: agm047299609 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ce3Pm3ScS8
Alex-ID
agm047299609
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
362.96
ų
Cell a
8.0057
Å
Cell b
8.0057
Å
Cell c
8.0057
Å
α angle
60.02
°
β angle
60.02
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Pm3ScS8
Ce
3.00 · 20.0%
Pm
3.00 · 20.0%
Sc
1.00 · 6.7%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
-2.3825
eV/atom
Corrected total energy
-107.1426
eV
Raw total energy
-101.8349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.5623
Total magnetisation
3.1069
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Pm5S6 Sc5S6 Pm2S3 Ce3PmS4

Computed at

2025-02-26 04:50:58

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: agm047299609).

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 agm047299609
data_agm047299609
_cell_length_a     8.00570
_cell_length_b     8.00570
_cell_length_c     8.00570
_cell_angle_alpha  60.01820
_cell_angle_beta   60.01820
_cell_angle_gamma  60.01820
_cell_volume       362.96217
_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 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  Pm3 Pm 0.50000 0.00000 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  S1 S 0.74984 0.74984 0.74984 1.00000
  S2 S 0.25016 0.25016 0.25016 1.00000
  S3 S 0.26325 0.26325 0.73689 1.00000
  S4 S 0.73675 0.73675 0.26311 1.00000
  S5 S 0.73689 0.26325 0.26325 1.00000
  S6 S 0.26311 0.73675 0.73675 1.00000
  S7 S 0.26325 0.73689 0.26325 1.00000
  S8 S 0.73675 0.26311 0.73675 1.00000
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