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Ho6Te3Se2S

Alexandria ALEX

Alex-ID: agm004635604 · Space group: C2/m (#12)

Basic Information

Formula
Ho6Te3Se2S
Alex-ID
agm004635604
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.54
ų
Cell a
7.1836
Å
Cell b
7.1836
Å
Cell c
7.3123
Å
α angle
99.38
°
β angle
99.38
°
γ angle
120.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Te3Se2S
Ho
6.00 · 50.0%
Te
3.00 · 25.0%
Se
2.00 · 16.7%
S
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-1.6050
eV/atom
Corrected total energy
-67.2652
eV
Raw total energy
-66.6018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0852
eV
DOS at Fermi level
4.6458
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Ho2TeS Ho2TeSe

Computed at

2022-06-30 05:52:30.410187

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: agm004635604).

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 agm004635604
data_agm004635604
_cell_length_a     7.18359
_cell_length_b     7.18359
_cell_length_c     7.31229
_cell_angle_alpha  99.37891
_cell_angle_beta   99.37891
_cell_angle_gamma  120.10960
_cell_volume       308.54161
_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 0.93096 0.61756 0.79160 1.00000
  Ho2 Ho 0.75830 0.75830 0.21396 1.00000
  Ho3 Ho 0.06904 0.38244 0.20840 1.00000
  Ho4 Ho 0.61756 0.93096 0.79160 1.00000
  Ho5 Ho 0.24170 0.24170 0.78604 1.00000
  Ho6 Ho 0.38244 0.06904 0.20840 1.00000
  Te1 Te 0.17217 0.82783 0.50000 1.00000
  Te2 Te 0.82783 0.17217 0.50000 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.33424 0.66576 0.00000 1.00000
  Se2 Se 0.66576 0.33424 0.00000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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