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TlHgGeTe4

Alexandria ALEX

Alex-ID: agm005048810 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
TlHgGeTe4
Alex-ID
agm005048810
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
521.76
ų
Cell a
7.4919
Å
Cell b
7.0884
Å
Cell c
10.1995
Å
α angle
90.00
°
β angle
105.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlHgGeTe4
Tl
2.00 · 14.3%
Hg
2.00 · 14.3%
Ge
2.00 · 14.3%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0983
eV/atom
Formation energy
-0.0455
eV/atom
Corrected total energy
-40.4589
eV
Raw total energy
-40.4589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0399
eV
DOS at Fermi level
2.2779
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_513_spg11

Decomposition

Tl2GeTe3 HgTe Te GeTe

Computed at

2022-07-31 21:35:33.250028

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: agm005048810).

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 agm005048810
data_agm005048810
_cell_length_a     7.49194
_cell_length_b     7.08844
_cell_length_c     10.19949
_cell_angle_alpha  90.00000
_cell_angle_beta   105.57722
_cell_angle_gamma  90.00000
_cell_volume       521.76041
_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 0.81284 0.75000 0.97102 1.00000
  Tl2 Tl 0.18716 0.25000 0.02898 1.00000
  Hg1 Hg 0.71967 0.75000 0.30452 1.00000
  Hg2 Hg 0.28033 0.25000 0.69548 1.00000
  Ge1 Ge 0.23910 0.75000 0.29165 1.00000
  Ge2 Ge 0.76090 0.25000 0.70835 1.00000
  Te1 Te 0.00312 0.52348 0.72470 1.00000
  Te2 Te 0.99688 0.02348 0.27530 1.00000
  Te3 Te 0.99688 0.47652 0.27530 1.00000
  Te4 Te 0.00312 0.97652 0.72470 1.00000
  Te5 Te 0.37751 0.75000 0.08329 1.00000
  Te6 Te 0.62249 0.25000 0.91671 1.00000
  Te7 Te 0.52675 0.75000 0.51228 1.00000
  Te8 Te 0.47325 0.25000 0.48772 1.00000
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