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CeSm2(YS2)3

Alexandria ALEX

Alex-ID: agm004600575 · Space group: C2/m (#12)

Basic Information

Formula
CeSm2(YS2)3
Alex-ID
agm004600575
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.92
ų
Cell a
3.9471
Å
Cell b
7.9805
Å
Cell c
8.8788
Å
α angle
103.35
°
β angle
102.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSm2(YS2)3
Ce
1.00 · 8.3%
Sm
2.00 · 16.7%
Y
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-2.3503
eV/atom
Corrected total energy
-87.7382
eV
Raw total energy
-83.7575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
9.8860
Total magnetisation
0.9650
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CeY2S3 CeY4S5 Sm4YS5

Computed at

2022-06-30 05:13:36.434972

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: agm004600575).

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 agm004600575
data_agm004600575
_cell_length_a     3.94706
_cell_length_b     7.98049
_cell_length_c     8.87876
_cell_angle_alpha  103.35365
_cell_angle_beta   102.84271
_cell_angle_gamma  90.00000
_cell_volume       264.91883
_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 0.00000 0.00000 1.00000
  Sm1 Sm 0.83437 0.66922 0.66874 1.00000
  Sm2 Sm 0.16563 0.33078 0.33126 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.83352 0.16517 0.66703 1.00000
  Y3 Y 0.16648 0.83483 0.33297 1.00000
  S1 S 0.33062 0.92120 0.66123 1.00000
  S2 S 0.66540 0.58826 0.33081 1.00000
  S3 S 0.66938 0.07880 0.33877 1.00000
  S4 S 0.99786 0.25652 0.99572 1.00000
  S5 S 0.00214 0.74348 0.00428 1.00000
  S6 S 0.33460 0.41174 0.66919 1.00000
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