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Ho6CS2

Alexandria ALEX

Alex-ID: agm005757128 · Space group: C2/m (#12)

Basic Information

Formula
Ho6CS2
Alex-ID
agm005757128
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
223.11
ų
Cell a
3.7082
Å
Cell b
7.2028
Å
Cell c
8.9605
Å
α angle
104.73
°
β angle
90.00
°
γ angle
104.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6CS2
Ho
6.00 · 66.7%
C
1.00 · 11.1%
S
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1256
eV/atom
Formation energy
-1.0764
eV/atom
Corrected total energy
-54.6374
eV
Raw total energy
-53.3105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
8.5309
Total magnetisation
1.2822
μB

Additional Information

Prototype ID

AB2C6_1063_spg12

Decomposition

Ho3CS2 Ho

Computed at

2023-07-06 15:01:20.967422

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: agm005757128).

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 agm005757128
data_agm005757128
_cell_length_a     3.70818
_cell_length_b     7.20276
_cell_length_c     8.96051
_cell_angle_alpha  104.72869
_cell_angle_beta   90.00026
_cell_angle_gamma  104.91668
_cell_volume       223.11415
_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
  Ho1 Ho 0.31108 0.62217 0.85974 1.00000
  Ho2 Ho 0.68890 0.37784 0.14026 1.00000
  Ho3 Ho 0.97877 0.95756 0.22003 1.00000
  Ho4 Ho 0.62355 0.24712 0.51664 1.00000
  Ho5 Ho 0.02122 0.04246 0.77997 1.00000
  Ho6 Ho 0.37644 0.75289 0.48336 1.00000
  C1 C 0.99999 0.00001 0.50000 1.00000
  S1 S 0.66790 0.33582 0.83213 1.00000
  S2 S 0.33208 0.66419 0.16787 1.00000
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