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Ho5ThS6

Alexandria ALEX

Alex-ID: agm006125166 · Space group: C2/m (#12)

Basic Information

Formula
Ho5ThS6
Alex-ID
agm006125166
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.15
ų
Cell a
6.7820
Å
Cell b
6.7820
Å
Cell c
6.7911
Å
α angle
99.67
°
β angle
99.67
°
γ angle
120.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5ThS6
S
6.00 · 50.0%
Ho
5.00 · 41.7%
Th
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-2.2690
eV/atom
Corrected total energy
-82.3075
eV
Raw total energy
-78.3268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0952
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

Ho4ThS5 HoS

Computed at

2023-09-09 14:58:07.110996

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: agm006125166).

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 agm006125166
data_agm006125166
_cell_length_a     6.78197
_cell_length_b     6.78196
_cell_length_c     6.79106
_cell_angle_alpha  99.67040
_cell_angle_beta   99.67040
_cell_angle_gamma  120.20539
_cell_volume       254.15456
_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 0.42684 0.08495 0.25562 1.00000
  S2 S 0.91505 0.57316 0.74438 1.00000
  S3 S 0.25679 0.25679 0.74560 1.00000
  S4 S 0.74321 0.74321 0.25440 1.00000
  S5 S 0.08495 0.42684 0.25562 1.00000
  S6 S 0.57316 0.91505 0.74438 1.00000
  Ho1 Ho 0.83520 0.16480 0.50000 1.00000
  Ho2 Ho 0.66649 0.33351 0.00000 1.00000
  Ho3 Ho 0.50000 0.50000 0.50000 1.00000
  Ho4 Ho 0.33351 0.66649 0.00000 1.00000
  Ho5 Ho 0.16480 0.83520 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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