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Ce2Sm3HoS6

Alexandria ALEX

Alex-ID: agm034597477 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Sm3HoS6
Alex-ID
agm034597477
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
270.42
ų
Cell a
8.9407
Å
Cell b
8.9407
Å
Cell c
7.9943
Å
α angle
76.95
°
β angle
103.05
°
γ angle
154.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Sm3HoS6
Ce
2.00 · 16.7%
Sm
3.00 · 25.0%
Ho
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-2.3594
eV/atom
Corrected total energy
-83.6942
eV
Raw total energy
-79.7134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
12.5084
Total magnetisation
1.5638
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

CeSm4S5 Ce3SmS4 CeHo2S3

Computed at

2024-12-04 15:19:34

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: agm034597477).

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 agm034597477
data_agm034597477
_cell_length_a     8.94072
_cell_length_b     8.94072
_cell_length_c     7.99432
_cell_angle_alpha  76.94995
_cell_angle_beta   103.05005
_cell_angle_gamma  154.21455
_cell_volume       270.42250
_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 0.83132 0.16868 0.16456 1.00000
  Ce2 Ce 0.16868 0.83132 0.83544 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.16612 0.83388 0.33279 1.00000
  Sm3 Sm 0.83388 0.16612 0.66721 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  S1 S 0.33773 0.66227 0.91703 1.00000
  S2 S 0.66662 0.33338 0.58267 1.00000
  S3 S 0.66227 0.33773 0.08297 1.00000
  S4 S 0.00084 0.99916 0.75821 1.00000
  S5 S 0.99916 0.00084 0.24179 1.00000
  S6 S 0.33338 0.66662 0.41733 1.00000
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