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Tl2Ge(IBr)2

Alexandria ALEX

Alex-ID: agm004539733 · Space group: C2/m (#12)

Basic Information

Formula
Tl2Ge(IBr)2
Alex-ID
agm004539733
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.41
ų
Cell a
4.4201
Å
Cell b
8.3542
Å
Cell c
8.7448
Å
α angle
60.67
°
β angle
75.36
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Ge(IBr)2
Tl
2.00 · 28.6%
Ge
1.00 · 14.3%
I
2.00 · 28.6%
Br
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-0.6107
eV/atom
Corrected total energy
-20.0705
eV
Raw total energy
-20.0705
eV

Electronic Structure

Indirect band gap
1.9435
eV
Direct band gap
2.0727
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_142_spg12

Decomposition

TlBr GeI2

Computed at

2022-06-22 03:42:53.009927

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: agm004539733).

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 agm004539733
data_agm004539733
_cell_length_a     4.42005
_cell_length_b     8.35417
_cell_length_c     8.74481
_cell_angle_alpha  60.66576
_cell_angle_beta   75.36268
_cell_angle_gamma  90.00783
_cell_volume       269.41276
_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 0.15100 0.70845 0.69758 1.00000
  Tl2 Tl 0.84900 0.29155 0.30242 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  I1 I 0.52440 0.27434 0.95126 1.00000
  I2 I 0.47560 0.72566 0.04874 1.00000
  Br1 Br 0.18956 0.13349 0.62119 1.00000
  Br2 Br 0.81044 0.86651 0.37881 1.00000
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