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Ho3UTl3Te8

Alexandria ALEX

Alex-ID: agm004699342 · Space group: R-3m (#166)

Basic Information

Formula
Ho3UTl3Te8
Alex-ID
agm004699342
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
553.49
ų
Cell a
8.7981
Å
Cell b
8.7979
Å
Cell c
9.6944
Å
α angle
116.99
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3UTl3Te8
Ho
3.00 · 20.0%
U
1.00 · 6.7%
Tl
3.00 · 20.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-0.9551
eV/atom
Corrected total energy
-71.5825
eV
Raw total energy
-71.5825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
5.2248
Total magnetisation
1.9991
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

HoTlTe2 UTe2

Computed at

2023-02-24 11:02:15.063272

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: agm004699342).

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 agm004699342
data_agm004699342
_cell_length_a     8.79811
_cell_length_b     8.79794
_cell_length_c     9.69436
_cell_angle_alpha  116.98542
_cell_angle_beta   90.00080
_cell_angle_gamma  120.00278
_cell_volume       553.48923
_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 0.50000 0.50000 0.50000 1.00000
  Ho3 Ho 0.00000 0.50000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.26245 0.52491 0.28744 1.00000
  Te2 Te 0.73755 0.47509 0.71256 1.00000
  Te3 Te 0.76274 0.52549 0.28872 1.00000
  Te4 Te 0.23726 0.47451 0.71128 1.00000
  Te5 Te 0.76274 0.02590 0.28873 1.00000
  Te6 Te 0.23726 0.97410 0.71127 1.00000
  Te7 Te 0.26315 0.02590 0.28873 1.00000
  Te8 Te 0.73685 0.97410 0.71127 1.00000
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