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Ho3Tl3HgTe8

Alexandria ALEX

Alex-ID: agm004699263 · Space group: C2/m (#12)

Basic Information

Formula
Ho3Tl3HgTe8
Alex-ID
agm004699263
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
540.82
ų
Cell a
8.7712
Å
Cell b
8.6990
Å
Cell c
9.6014
Å
α angle
116.63
°
β angle
90.00
°
γ angle
120.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Tl3HgTe8
Ho
3.00 · 20.0%
Tl
3.00 · 20.0%
Hg
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1060
eV/atom
Formation energy
-0.7484
eV/atom
Corrected total energy
-57.5549
eV
Raw total energy
-57.5549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0292
eV
DOS at Fermi level
6.3862
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Te HoTlTe2 HgTe

Computed at

2022-07-03 10:06:28.536047

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: agm004699263).

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 agm004699263
data_agm004699263
_cell_length_a     8.77118
_cell_length_b     8.69898
_cell_length_c     9.60138
_cell_angle_alpha  116.62502
_cell_angle_beta   90.00000
_cell_angle_gamma  120.27495
_cell_volume       540.82398
_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
  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
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.25996 0.51992 0.28371 1.00000
  Te2 Te 0.74004 0.48008 0.71629 1.00000
  Te3 Te 0.78726 0.57453 0.30716 1.00000
  Te4 Te 0.21274 0.42547 0.69284 1.00000
  Te5 Te 0.72121 0.03664 0.25809 1.00000
  Te6 Te 0.27879 0.96336 0.74191 1.00000
  Te7 Te 0.31543 0.03664 0.25809 1.00000
  Te8 Te 0.68457 0.96336 0.74191 1.00000
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