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TlHg2GeTe4

Alexandria ALEX

Alex-ID: agm004872002 · Space group: I-42m (#121)

Basic Information

Formula
TlHg2GeTe4
Alex-ID
agm004872002
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
280.62
ų
Cell a
7.9859
Å
Cell b
7.9859
Å
Cell c
7.1588
Å
α angle
123.90
°
β angle
123.90
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlHg2GeTe4
Tl
1.00 · 12.5%
Hg
2.00 · 25.0%
Ge
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0938
eV/atom
Formation energy
-0.0666
eV/atom
Corrected total energy
-20.8049
eV
Raw total energy
-20.8049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9685
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_368_spg23

Decomposition

Tl2GeTe3 HgTe GeTe

Computed at

2023-01-22 00:21:47.618115

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: agm004872002).

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 agm004872002
data_agm004872002
_cell_length_a     7.98586
_cell_length_b     7.98586
_cell_length_c     7.15882
_cell_angle_alpha  123.90493
_cell_angle_beta   123.90493
_cell_angle_gamma  89.98980
_cell_volume       280.61540
_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 0.99984 0.99984 0.99992 1.00000
  Hg1 Hg 0.75004 0.24986 0.50025 1.00000
  Hg2 Hg 0.24986 0.75004 0.50025 1.00000
  Ge1 Ge 0.50018 0.50018 0.00003 1.00000
  Te1 Te 0.53429 0.53429 0.67469 1.00000
  Te2 Te 0.46605 0.85942 0.32571 1.00000
  Te3 Te 0.85942 0.46605 0.32571 1.00000
  Te4 Te 0.14061 0.14061 0.67402 1.00000
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