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Sr5(TlBr6)2

Alexandria ALEX

Alex-ID: agm005668356 · Space group: C2/m (#12)

Basic Information

Formula
Sr5(TlBr6)2
Alex-ID
agm005668356
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
731.91
ų
Cell a
8.6574
Å
Cell b
9.4946
Å
Cell c
10.9588
Å
α angle
111.30
°
β angle
90.00
°
γ angle
117.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5(TlBr6)2
Sr
5.00 · 26.3%
Tl
2.00 · 10.5%
Br
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0584
eV/atom
Formation energy
-1.8022
eV/atom
Corrected total energy
-67.4961
eV
Raw total energy
-67.4961
eV

Electronic Structure

Indirect band gap
3.5969
eV
Direct band gap
3.8061
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_155_spg12

Decomposition

Sr(Tl3Br4)2 SrBr2

Computed at

2023-06-23 02:10:54.907320

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: agm005668356).

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 agm005668356
data_agm005668356
_cell_length_a     8.65741
_cell_length_b     9.49456
_cell_length_c     10.95876
_cell_angle_alpha  111.30017
_cell_angle_beta   90.00000
_cell_angle_gamma  117.12379
_cell_volume       731.91090
_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
  Sr1 Sr 0.29729 0.59458 0.62075 1.00000
  Sr2 Sr 0.28135 0.56270 0.04444 1.00000
  Sr3 Sr 0.00000 0.00000 0.50000 1.00000
  Sr4 Sr 0.71865 0.43730 0.95556 1.00000
  Sr5 Sr 0.70271 0.40542 0.37925 1.00000
  Tl1 Tl 0.78898 0.00000 0.00000 1.00000
  Tl2 Tl 0.21102 0.00000 0.00000 1.00000
  Br1 Br 0.90877 0.81753 0.18399 1.00000
  Br2 Br 0.05757 0.58764 0.84507 1.00000
  Br3 Br 0.53007 0.58764 0.84507 1.00000
  Br4 Br 0.08732 0.72857 0.51567 1.00000
  Br5 Br 0.64126 0.72857 0.51567 1.00000
  Br6 Br 0.51678 0.03357 0.82072 1.00000
  Br7 Br 0.48322 0.96643 0.17928 1.00000
  Br8 Br 0.91268 0.27143 0.48433 1.00000
  Br9 Br 0.35874 0.27143 0.48433 1.00000
  Br10 Br 0.94243 0.41236 0.15493 1.00000
  Br11 Br 0.46993 0.41236 0.15493 1.00000
  Br12 Br 0.09123 0.18247 0.81601 1.00000
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