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Sr8Tl4Br

Alexandria ALEX

Alex-ID: agm097344896 · Space group: Pm (#6)

Basic Information

Formula
Sr8Tl4Br
Alex-ID
agm097344896
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
546.67
ų
Cell a
5.0130
Å
Cell b
11.9648
Å
Cell c
10.5330
Å
α angle
59.92
°
β angle
89.99
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8Tl4Br
Sr
8.00 · 61.5%
Tl
4.00 · 30.8%
Br
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1156
eV/atom
Formation energy
-0.4167
eV/atom
Corrected total energy
-30.0705
eV
Raw total energy
-30.0705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0146
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_807_spg44

Decomposition

Sr2Tl SrTl SrBr2

Computed at

2025-06-02 12:45:33

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: agm097344896).

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 agm097344896
data_agm097344896
_cell_length_a     5.01304
_cell_length_b     11.96478
_cell_length_c     10.53300
_cell_angle_alpha  59.91801
_cell_angle_beta   89.98945
_cell_angle_gamma  89.98053
_cell_volume       546.67461
_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 0.92326 0.33221 0.91234 1.00000
  Sr2 Sr 0.42316 0.68801 0.23152 1.00000
  Sr3 Sr 0.42307 0.68971 0.61043 1.00000
  Sr4 Sr 0.42244 0.97647 0.75618 1.00000
  Sr5 Sr 0.42300 0.06654 0.28181 1.00000
  Sr6 Sr 0.92317 0.31808 0.32464 1.00000
  Sr7 Sr 0.42337 0.34961 0.59113 1.00000
  Sr8 Sr 0.92294 0.65805 0.93129 1.00000
  Tl1 Tl 0.92323 0.85199 0.30811 1.00000
  Tl2 Tl 0.42308 0.43253 0.06627 1.00000
  Tl3 Tl 0.92329 0.54362 0.50546 1.00000
  Tl4 Tl 0.92272 0.94733 0.56051 1.00000
  Br1 Br 0.42327 0.14585 0.92034 1.00000
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