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SmHoSbS

Alexandria ALEX

Alex-ID: agm005199716 · Space group: R3m (#160)

Basic Information

Formula
SmHoSbS
Alex-ID
agm005199716
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
106.70
ų
Cell a
4.0847
Å
Cell b
4.0853
Å
Cell c
7.7506
Å
α angle
90.01
°
β angle
105.28
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHoSbS
Sm
1.00 · 25.0%
Ho
1.00 · 25.0%
Sb
1.00 · 25.0%
S
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1858
eV/atom
Formation energy
-1.5584
eV/atom
Corrected total energy
-23.7854
eV
Raw total energy
-23.1219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2026
eV
DOS at Fermi level
2.0545
Total magnetisation
0.5149
μB

Additional Information

Prototype ID

ABCD_113_spg8

Decomposition

Sm2HoSb3 SmSb SmHo4S5

Computed at

2022-08-07 15:49:14.340781

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: agm005199716).

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 agm005199716
data_agm005199716
_cell_length_a     4.08468
_cell_length_b     4.08533
_cell_length_c     7.75064
_cell_angle_alpha  90.00675
_cell_angle_beta   105.27662
_cell_angle_gamma  119.99966
_cell_volume       106.69739
_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 0.97394 0.38506 0.37396 1.00000
  Ho1 Ho 0.29645 0.54605 0.85796 1.00000
  Sb1 Sb 0.12906 0.96250 0.10671 1.00000
  S1 S 0.47845 0.13719 0.63102 1.00000
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