Navigation

HEAS Data Platform · Materials Science Database

Ce2Sm3S8

Alexandria ALEX

Alex-ID: agm005599682 · Space group: Cmmm (#65)

Basic Information

Formula
Ce2Sm3S8
Alex-ID
agm005599682
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
313.23
ų
Cell a
4.7167
Å
Cell b
9.7472
Å
Cell c
8.3783
Å
α angle
125.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Sm3S8
Ce
2.00 · 15.4%
Sm
3.00 · 23.1%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1627
eV/atom
Formation energy
-2.2521
eV/atom
Corrected total energy
-88.3357
eV
Raw total energy
-83.0280
eV

Electronic Structure

Indirect band gap
0.0244
eV
Direct band gap
0.0246
eV
DOS at Fermi level
9.6993
Total magnetisation
1.0582
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

CeSm2S5 Ce3S5 Sm2S3

Computed at

2023-06-16 10:58:42.736560

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: agm005599682).

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 agm005599682
data_agm005599682
_cell_length_a     4.71673
_cell_length_b     9.74717
_cell_length_c     8.37830
_cell_angle_alpha  125.59173
_cell_angle_beta   89.99994
_cell_angle_gamma  90.00000
_cell_volume       313.23092
_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 0.50000 0.26477 0.52953 1.00000
  Ce2 Ce 0.50000 0.73523 0.47047 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.28307 0.99984 1.00000
  Sm3 Sm 1.00000 0.71693 0.00016 1.00000
  S1 S 0.00000 0.62835 0.25670 1.00000
  S2 S 1.00000 0.37165 0.74330 1.00000
  S3 S 1.00000 0.12025 0.24060 1.00000
  S4 S 0.00000 0.87975 0.75940 1.00000
  S5 S 0.50000 0.63421 0.75189 1.00000
  S6 S 0.50000 0.11765 0.75182 1.00000
  S7 S 0.50000 0.88235 0.24818 1.00000
  S8 S 0.50000 0.36579 0.24811 1.00000
Get direct link