Navigation

HEAS Data Platform · Materials Science Database

TlGe

Alexandria ALEX

Alex-ID: agm002069367 · Space group: Pmmn (#59)

Basic Information

Formula
TlGe
Alex-ID
agm002069367
Elements
2
Sites
4
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
104.12
ų
Cell a
3.4651
Å
Cell b
3.7013
Å
Cell c
8.1181
Å
α angle
89.99
°
β angle
89.75
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlGe
Tl
2.00 · 50.0%
Ge
2.00 · 50.0%

Energy & Stability

Energy above hull
0.1432
eV/atom
Formation energy
0.1432
eV/atom
Corrected total energy
-13.3946
eV
Raw total energy
-13.3946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
1.3981
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_31_spg129

Decomposition

Ge Tl

Computed at

2021-11-08 23:12:09.102698

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: agm002069367).

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 agm002069367
data_agm002069367
_cell_length_a     3.46511
_cell_length_b     3.70129
_cell_length_c     8.11805
_cell_angle_alpha  89.99210
_cell_angle_beta   89.75241
_cell_angle_gamma  89.93209
_cell_volume       104.11611
_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 0.75148 0.74975 0.16671 1.00000
  Tl2 Tl 0.24852 0.25025 0.83329 1.00000
  Ge1 Ge 0.74980 0.74993 0.57001 1.00000
  Ge2 Ge 0.25020 0.25007 0.42999 1.00000
Get direct link