Navigation

HEAS Data Platform · Materials Science Database

CeSm4Y3S8

Alexandria ALEX

Alex-ID: agm004718656 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
CeSm4Y3S8
Alex-ID
agm004718656
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
355.47
ų
Cell a
7.9504
Å
Cell b
7.9523
Å
Cell c
7.9503
Å
α angle
119.99
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSm4Y3S8
Ce
1.00 · 6.3%
Sm
4.00 · 25.0%
Y
3.00 · 18.8%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-2.3500
eV/atom
Corrected total energy
-114.8364
eV
Raw total energy
-109.5287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6232
Total magnetisation
0.0107
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

CeY2S3 Sm4YS5

Computed at

2023-02-05 17:31:42.070069

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: agm004718656).

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 agm004718656
data_agm004718656
_cell_length_a     7.95041
_cell_length_b     7.95229
_cell_length_c     7.95031
_cell_angle_alpha  119.99072
_cell_angle_beta   120.00045
_cell_angle_gamma  90.00000
_cell_volume       355.47465
_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 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Sm4 Sm 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  S1 S 0.24976 0.74389 0.99413 1.00000
  S2 S 0.24976 0.74389 0.49952 1.00000
  S3 S 0.25295 0.25884 0.50590 1.00000
  S4 S 0.74437 0.74389 0.99413 1.00000
  S5 S 0.25563 0.25611 0.00587 1.00000
  S6 S 0.74705 0.74116 0.49410 1.00000
  S7 S 0.75024 0.25611 0.50048 1.00000
  S8 S 0.75024 0.25611 0.00587 1.00000
Get direct link