Navigation

HEAS Data Platform · Materials Science Database

Cs3Sm3PaS8

Alexandria ALEX

Alex-ID: agm044477019 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cs3Sm3PaS8
Alex-ID
agm044477019
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
489.48
ų
Cell a
9.5095
Å
Cell b
9.5095
Å
Cell c
9.5095
Å
α angle
51.71
°
β angle
51.71
°
γ angle
51.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Sm3PaS8
Cs
3.00 · 20.0%
Sm
3.00 · 20.0%
Pa
1.00 · 6.7%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-2.1530
eV/atom
Corrected total energy
-91.5527
eV
Raw total energy
-86.2450
eV

Electronic Structure

Indirect band gap
0.0329
eV
Direct band gap
0.0725
eV
DOS at Fermi level
3.5896
Total magnetisation
1.0098
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Cs2Sm2PaS6 CsSmS2

Computed at

2025-02-19 12:10:19.929729

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: agm044477019).

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 agm044477019
data_agm044477019
_cell_length_a     9.50947
_cell_length_b     9.50947
_cell_length_c     9.50947
_cell_angle_alpha  51.71158
_cell_angle_beta   51.71158
_cell_angle_gamma  51.71158
_cell_volume       489.48165
_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 0.00000 1.00000
  Cs2 Cs 0.00000 0.50000 0.50000 1.00000
  Cs3 Cs 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.50000 0.00000 0.00000 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  S1 S 0.77228 0.77228 0.77228 1.00000
  S2 S 0.22772 0.22772 0.22772 1.00000
  S3 S 0.27885 0.27885 0.76395 1.00000
  S4 S 0.72115 0.72115 0.23605 1.00000
  S5 S 0.76395 0.27885 0.27885 1.00000
  S6 S 0.23605 0.72115 0.72115 1.00000
  S7 S 0.27885 0.76395 0.27885 1.00000
  S8 S 0.72115 0.23605 0.72115 1.00000
Get direct link