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Ho5Tl3Te8

Alexandria ALEX

Alex-ID: agm009168380 · Space group: R-3m (#166)

Basic Information

Formula
Ho5Tl3Te8
Alex-ID
agm009168380
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
523.76
ų
Cell a
9.2558
Å
Cell b
9.2558
Å
Cell c
9.2558
Å
α angle
57.14
°
β angle
57.14
°
γ angle
57.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5Tl3Te8
Ho
5.00 · 31.3%
Tl
3.00 · 18.8%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0965
eV/atom
Formation energy
-1.0409
eV/atom
Corrected total energy
-71.7787
eV
Raw total energy
-71.7787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3852
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

Ho2Te3 HoTlTe2 Tl

Computed at

2024-05-05 21:38:42.927294

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: agm009168380).

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 agm009168380
data_agm009168380
_cell_length_a     9.25583
_cell_length_b     9.25583
_cell_length_c     9.25583
_cell_angle_alpha  57.14095
_cell_angle_beta   57.14095
_cell_angle_gamma  57.14095
_cell_volume       523.76317
_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 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  Ho3 Ho 0.00000 0.00000 0.00000 1.00000
  Ho4 Ho 0.50000 0.50000 0.00000 1.00000
  Ho5 Ho 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Tl2 Tl 0.50000 0.00000 0.00000 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.73347 0.24947 0.24947 1.00000
  Te2 Te 0.24947 0.73347 0.24947 1.00000
  Te3 Te 0.24947 0.24947 0.73347 1.00000
  Te4 Te 0.73925 0.73925 0.73925 1.00000
  Te5 Te 0.26653 0.75053 0.75053 1.00000
  Te6 Te 0.75053 0.26653 0.75053 1.00000
  Te7 Te 0.75053 0.75053 0.26653 1.00000
  Te8 Te 0.26075 0.26075 0.26075 1.00000
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