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Sr3HoCrS6

Alexandria ALEX

Alex-ID: agm022010967 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Sr3HoCrS6
Alex-ID
agm022010967
Elements
4
Sites
22
Space group
R-3c (#167)
Crystal system
trigonal
Volume
512.42
ų
Cell a
8.0087
Å
Cell b
8.0087
Å
Cell c
8.0087
Å
α angle
92.27
°
β angle
92.27
°
γ angle
92.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3HoCrS6
Sr
6.00 · 27.3%
Ho
2.00 · 9.1%
Cr
2.00 · 9.1%
S
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-2.1708
eV/atom
Corrected total energy
-135.8268
eV
Raw total energy
-127.8653
eV

Electronic Structure

Indirect band gap
1.3055
eV
Direct band gap
1.3912
eV
DOS at Fermi level
-0.0002
Total magnetisation
5.9990
μB

Additional Information

Prototype ID

ABC3D6_0_spg2

Decomposition

Sr(HoS2)2 Cr2S3 SrS

Computed at

2024-12-09 19:36:49

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: agm022010967).

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 agm022010967
data_agm022010967
_cell_length_a     8.00867
_cell_length_b     8.00867
_cell_length_c     8.00867
_cell_angle_alpha  92.27308
_cell_angle_beta   92.27308
_cell_angle_gamma  92.27308
_cell_volume       512.41994
_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
  Sr1 Sr 0.37087 0.12913 0.75000 1.00000
  Sr2 Sr 0.75000 0.37087 0.12913 1.00000
  Sr3 Sr 0.12913 0.75000 0.37087 1.00000
  Sr4 Sr 0.25000 0.62913 0.87087 1.00000
  Sr5 Sr 0.87087 0.25000 0.62913 1.00000
  Sr6 Sr 0.62913 0.87087 0.25000 1.00000
  Ho1 Ho 0.25000 0.25000 0.25000 1.00000
  Ho2 Ho 0.75000 0.75000 0.75000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  S1 S 0.20688 0.41795 0.54462 1.00000
  S2 S 0.54462 0.20688 0.41795 1.00000
  S3 S 0.41795 0.54462 0.20688 1.00000
  S4 S 0.04462 0.91795 0.70688 1.00000
  S5 S 0.70688 0.04462 0.91795 1.00000
  S6 S 0.91795 0.70688 0.04462 1.00000
  S7 S 0.79312 0.58205 0.45538 1.00000
  S8 S 0.45538 0.79312 0.58205 1.00000
  S9 S 0.58205 0.45538 0.79312 1.00000
  S10 S 0.95538 0.08205 0.29312 1.00000
  S11 S 0.29312 0.95538 0.08205 1.00000
  S12 S 0.08205 0.29312 0.95538 1.00000
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