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Tl3TeH

Alexandria ALEX

Alex-ID: agm005801239 · Space group: C2/m (#12)

Basic Information

Formula
Tl3TeH
Alex-ID
agm005801239
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
314.08
ų
Cell a
8.0863
Å
Cell b
8.0863
Å
Cell c
9.6194
Å
α angle
100.13
°
β angle
100.13
°
γ angle
30.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3TeH
Tl
6.00 · 60.0%
Te
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1615
eV/atom
Formation energy
-0.0326
eV/atom
Corrected total energy
-27.2866
eV
Raw total energy
-27.2866
eV

Electronic Structure

Indirect band gap
0.6102
eV
Direct band gap
0.9907
eV
DOS at Fermi level
-0.1235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_8100_spg12

Decomposition

Tl3TeH8 Tl Tl2Te

Computed at

2023-07-09 10:52:02.374058

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: agm005801239).

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 agm005801239
data_agm005801239
_cell_length_a     8.08632
_cell_length_b     8.08632
_cell_length_c     9.61940
_cell_angle_alpha  100.12511
_cell_angle_beta   100.12511
_cell_angle_gamma  30.51981
_cell_volume       314.08042
_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
  Tl1 Tl 0.51751 0.51751 0.31435 1.00000
  Tl2 Tl 0.85113 0.85113 0.04646 1.00000
  Tl3 Tl 0.14887 0.14887 0.95354 1.00000
  Tl4 Tl 0.48249 0.48249 0.68565 1.00000
  Tl5 Tl 0.77200 0.77200 0.69693 1.00000
  Tl6 Tl 0.22800 0.22800 0.30307 1.00000
  Te1 Te 0.87584 0.87584 0.42748 1.00000
  Te2 Te 0.12416 0.12416 0.57252 1.00000
  H1 H 0.71428 0.71428 0.05370 1.00000
  H2 H 0.28572 0.28572 0.94630 1.00000
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