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Tl2Te2HAu

Alexandria ALEX

Alex-ID: agm004750722 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Tl2Te2HAu
Alex-ID
agm004750722
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
308.60
ų
Cell a
5.7172
Å
Cell b
6.4849
Å
Cell c
9.3789
Å
α angle
110.23
°
β angle
107.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Te2HAu
Tl
4.00 · 33.3%
Te
4.00 · 33.3%
H
2.00 · 16.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3025
eV/atom
Formation energy
0.1008
eV/atom
Corrected total energy
-33.8565
eV
Raw total energy
-33.8564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
5.5316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_33_spg72

Decomposition

TlTeAu TeH2 Tl2Te

Computed at

2022-07-11 22:47:17.262699

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: agm004750722).

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 agm004750722
data_agm004750722
_cell_length_a     5.71725
_cell_length_b     6.48491
_cell_length_c     9.37890
_cell_angle_alpha  110.22562
_cell_angle_beta   107.74571
_cell_angle_gamma  90.00000
_cell_volume       308.59604
_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 0.68058 0.86493 0.36117 1.00000
  Tl2 Tl 0.18058 0.49624 0.36117 1.00000
  Tl3 Tl 0.81942 0.50376 0.63883 1.00000
  Tl4 Tl 0.31942 0.13507 0.63883 1.00000
  Te1 Te 0.40992 0.71895 0.81984 1.00000
  Te2 Te 0.59008 0.28105 0.18016 1.00000
  Te3 Te 0.09008 0.89911 0.18016 1.00000
  Te4 Te 0.90992 0.10089 0.81984 1.00000
  H1 H 0.25000 0.00000 0.00000 1.00000
  H2 H 0.75000 0.00000 0.00000 1.00000
  Au1 Au 0.75000 0.50000 0.00000 1.00000
  Au2 Au 0.25000 0.50000 0.00000 1.00000
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