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Sm2(HoS2)3

Alexandria ALEX

Alex-ID: agm005603418 · Space group: C2/m (#12)

Basic Information

Formula
Sm2(HoS2)3
Alex-ID
agm005603418
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
257.79
ų
Cell a
6.8133
Å
Cell b
6.7936
Å
Cell c
6.8234
Å
α angle
80.43
°
β angle
70.63
°
γ angle
59.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2(HoS2)3
Sm
2.00 · 18.2%
Ho
3.00 · 27.3%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4311
eV/atom
Corrected total energy
-74.6891
eV
Raw total energy
-70.7084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9874
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

Sm2(HoS2)3

Computed at

2023-06-13 00:02:15.872461

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: agm005603418).

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 agm005603418
data_agm005603418
_cell_length_a     6.81334
_cell_length_b     6.79364
_cell_length_c     6.82341
_cell_angle_alpha  80.42508
_cell_angle_beta   70.62728
_cell_angle_gamma  59.90402
_cell_volume       257.78725
_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
  Sm1 Sm 0.16534 0.66933 0.50000 1.00000
  Sm2 Sm 0.83466 0.33067 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.33663 0.32675 1.00000 1.00000
  Ho3 Ho 0.66337 0.67325 0.00000 1.00000
  S1 S 0.41334 0.66774 0.76041 1.00000
  S2 S 0.74512 1.00000 0.75530 1.00000
  S3 S 0.08108 0.33226 0.76041 1.00000
  S4 S 0.25488 0.00000 0.24470 1.00000
  S5 S 0.58666 0.33226 0.23959 1.00000
  S6 S 0.91892 0.66774 0.23959 1.00000
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