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Sm3HoS4

Alexandria ALEX

Alex-ID: agm003264136 · Space group: R-3m (#166)

Basic Information

Formula
Sm3HoS4
Alex-ID
agm003264136
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
177.90
ų
Cell a
13.1729
Å
Cell b
13.1729
Å
Cell c
13.1729
Å
α angle
17.38
°
β angle
17.38
°
γ angle
17.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3HoS4
S
4.00 · 50.0%
Ho
1.00 · 12.5%
Sm
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-2.3500
eV/atom
Corrected total energy
-54.0586
eV
Raw total energy
-51.4047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4569
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_43_spg166

Decomposition

Sm4HoS5 SmHo4S5

Computed at

2021-12-08 04:52:17

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: agm003264136).

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 agm003264136
data_agm003264136
_cell_length_a     13.17291
_cell_length_b     13.17291
_cell_length_c     13.17291
_cell_angle_alpha  17.37575
_cell_angle_beta   17.37575
_cell_angle_gamma  17.37575
_cell_volume       177.90101
_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
  S1 S 0.37248 0.37248 0.37248 1.00000
  S2 S 0.12437 0.12437 0.12437 1.00000
  S3 S 0.62752 0.62752 0.62752 1.00000
  S4 S 0.87563 0.87563 0.87563 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.25097 0.25097 0.25097 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.74903 0.74903 0.74903 1.00000
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