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Ho8TeSe6

Alexandria ALEX

Alex-ID: agm006018461 · Space group: P-3 (#147)

Basic Information

Formula
Ho8TeSe6
Alex-ID
agm006018461
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
385.12
ų
Cell a
4.0659
Å
Cell b
10.4582
Å
Cell c
10.4582
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho8TeSe6
Ho
8.00 · 53.3%
Te
1.00 · 6.7%
Se
6.00 · 40.0%

Energy & Stability

Energy above hull
0.2336
eV/atom
Formation energy
-1.3285
eV/atom
Corrected total energy
-80.6412
eV
Raw total energy
-80.6412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5866
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_9_spg147

Decomposition

Ho2TeSe Ho HoSe

Computed at

2023-08-31 12:53:39.038418

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: agm006018461).

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 agm006018461
data_agm006018461
_cell_length_a     4.06589
_cell_length_b     10.45818
_cell_length_c     10.45818
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       385.12244
_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 0.74191 0.96316 0.28900 1.00000
  Ho2 Ho 0.74191 0.71100 0.67416 1.00000
  Ho3 Ho 0.74191 0.32584 0.03684 1.00000
  Ho4 Ho 0.25809 0.03684 0.71100 1.00000
  Ho5 Ho 0.25809 0.28900 0.32584 1.00000
  Ho6 Ho 0.25809 0.67416 0.96316 1.00000
  Ho7 Ho 0.74725 0.33333 0.66667 1.00000
  Ho8 Ho 0.25275 0.66667 0.33333 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.75329 0.64847 0.13091 1.00000
  Se2 Se 0.75329 0.86909 0.51756 1.00000
  Se3 Se 0.75329 0.48244 0.35153 1.00000
  Se4 Se 0.24671 0.35153 0.86909 1.00000
  Se5 Se 0.24671 0.13091 0.48244 1.00000
  Se6 Se 0.24671 0.51756 0.64847 1.00000
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