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TlGe2Br7

Alexandria ALEX

Alex-ID: agm003513636 · Space group: Cmmm (#65)

Basic Information

Formula
TlGe2Br7
Alex-ID
agm003513636
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
355.24
ų
Cell a
4.3126
Å
Cell b
8.2696
Å
Cell c
10.7850
Å
α angle
112.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlGe2Br7
Tl
1.00 · 10.0%
Ge
2.00 · 20.0%
Br
7.00 · 70.0%

Energy & Stability

Energy above hull
0.1987
eV/atom
Formation energy
-0.4475
eV/atom
Corrected total energy
-27.7862
eV
Raw total energy
-27.7862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0971
eV
DOS at Fermi level
2.4047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_230_spg65

Decomposition

TlGeBr3 GeBr4

Computed at

2022-03-12 20:47:15.003914

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: agm003513636).

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 agm003513636
data_agm003513636
_cell_length_a     4.31256
_cell_length_b     8.26959
_cell_length_c     10.78498
_cell_angle_alpha  112.54350
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       355.23642
_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 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.63028 0.26056 1.00000
  Ge2 Ge 0.50000 0.36972 0.73944 1.00000
  Br1 Br 0.00000 0.70517 0.41034 1.00000
  Br2 Br 0.00000 0.29483 0.58966 1.00000
  Br3 Br 0.50000 0.68584 0.74931 1.00000
  Br4 Br 0.50000 0.31416 0.25069 1.00000
  Br5 Br 0.50000 0.93653 0.25069 1.00000
  Br6 Br 0.50000 0.06347 0.74931 1.00000
  Br7 Br 0.50000 0.50000 0.00000 1.00000
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