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Sr2Tl5Cl12

Alexandria ALEX

Alex-ID: agm005687417 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Tl5Cl12
Alex-ID
agm005687417
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
640.02
ų
Cell a
9.4377
Å
Cell b
9.0186
Å
Cell c
9.0364
Å
α angle
119.93
°
β angle
104.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Tl5Cl12
Sr
2.00 · 10.5%
Tl
5.00 · 26.3%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0727
eV/atom
Formation energy
-1.6930
eV/atom
Corrected total energy
-62.4227
eV
Raw total energy
-62.4227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5763
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_100_spg12

Decomposition

Tl2Cl3 TlCl2 SrCl2

Computed at

2023-06-23 04:41:36.175765

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: agm005687417).

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 agm005687417
data_agm005687417
_cell_length_a     9.43765
_cell_length_b     9.01860
_cell_length_c     9.03640
_cell_angle_alpha  119.93484
_cell_angle_beta   104.00066
_cell_angle_gamma  90.00000
_cell_volume       640.02008
_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 1.00000 0.74891 1.00000 1.00000
  Sr2 Sr 0.00000 0.25109 0.00000 1.00000
  Tl1 Tl 0.57637 0.29484 0.58969 1.00000
  Tl2 Tl 0.04316 0.26546 0.53092 1.00000
  Tl3 Tl 0.50000 0.00000 0.00000 1.00000
  Tl4 Tl 0.95684 0.73454 0.46908 1.00000
  Tl5 Tl 0.42363 0.70516 0.41031 1.00000
  Cl1 Cl 0.16542 0.95203 0.90406 1.00000
  Cl2 Cl 0.84709 0.08180 0.62355 1.00000
  Cl3 Cl 0.84709 0.54175 0.62355 1.00000
  Cl4 Cl 0.49059 0.08031 0.76459 1.00000
  Cl5 Cl 0.49059 0.68428 0.76459 1.00000
  Cl6 Cl 0.82513 0.53548 0.07096 1.00000
  Cl7 Cl 0.17487 0.46452 0.92904 1.00000
  Cl8 Cl 0.50941 0.91969 0.23541 1.00000
  Cl9 Cl 0.50941 0.31572 0.23541 1.00000
  Cl10 Cl 0.15291 0.91820 0.37645 1.00000
  Cl11 Cl 0.15291 0.45825 0.37645 1.00000
  Cl12 Cl 0.83458 0.04797 0.09594 1.00000
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