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Ho6SnTe3S2

Alexandria ALEX

Alex-ID: agm004635207 · Space group: C2/m (#12)

Basic Information

Formula
Ho6SnTe3S2
Alex-ID
agm004635207
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
315.57
ų
Cell a
7.1854
Å
Cell b
7.1854
Å
Cell c
7.4446
Å
α angle
99.28
°
β angle
99.28
°
γ angle
119.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6SnTe3S2
Ho
6.00 · 50.0%
Sn
1.00 · 8.3%
Te
3.00 · 25.0%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0596
eV/atom
Formation energy
-1.5258
eV/atom
Corrected total energy
-67.4634
eV
Raw total energy
-66.1365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
5.5466
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Ho3Te4 Ho5Sn3S Ho2TeS

Computed at

2022-06-29 22:17:06.894260

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: agm004635207).

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 agm004635207
data_agm004635207
_cell_length_a     7.18542
_cell_length_b     7.18542
_cell_length_c     7.44457
_cell_angle_alpha  99.28132
_cell_angle_beta   99.28132
_cell_angle_gamma  119.86643
_cell_volume       315.57410
_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 0.92780 0.57678 0.78245 1.00000
  Ho2 Ho 0.71914 0.71914 0.21180 1.00000
  Ho3 Ho 0.07220 0.42322 0.21755 1.00000
  Ho4 Ho 0.57678 0.92780 0.78245 1.00000
  Ho5 Ho 0.28086 0.28086 0.78820 1.00000
  Ho6 Ho 0.42322 0.07220 0.21755 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.16036 0.83964 0.50000 1.00000
  Te2 Te 0.83964 0.16036 0.50000 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
  S1 S 0.33214 0.66786 0.00000 1.00000
  S2 S 0.66786 0.33214 0.00000 1.00000
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