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Sr5(InCl6)2

Alexandria ALEX

Alex-ID: agm005669302 · Space group: C2/m (#12)

Basic Information

Formula
Sr5(InCl6)2
Alex-ID
agm005669302
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
624.63
ų
Cell a
8.1978
Å
Cell b
9.0631
Å
Cell c
10.3811
Å
α angle
111.94
°
β angle
90.00
°
γ angle
116.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5(InCl6)2
Sr
5.00 · 26.3%
In
2.00 · 10.5%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0652
eV/atom
Formation energy
-2.4417
eV/atom
Corrected total energy
-75.4245
eV
Raw total energy
-75.4245
eV

Electronic Structure

Indirect band gap
2.9147
eV
Direct band gap
3.1212
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_277_spg12

Decomposition

InCl SrCl2

Computed at

2023-06-23 04:20:50.400194

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: agm005669302).

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 agm005669302
data_agm005669302
_cell_length_a     8.19779
_cell_length_b     9.06307
_cell_length_c     10.38112
_cell_angle_alpha  111.93871
_cell_angle_beta   90.00000
_cell_angle_gamma  116.88899
_cell_volume       624.63358
_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 0.29930 0.59860 0.62234 1.00000
  Sr2 Sr 0.28371 0.56741 0.05264 1.00000
  Sr3 Sr 0.00000 0.00000 0.50000 1.00000
  Sr4 Sr 0.71629 0.43259 0.94736 1.00000
  Sr5 Sr 0.70070 0.40140 0.37766 1.00000
  In1 In 0.79414 1.00000 0.00000 1.00000
  In2 In 0.20586 0.00000 1.00000 1.00000
  Cl1 Cl 0.90289 0.80577 0.18491 1.00000
  Cl2 Cl 0.06321 0.59230 0.85022 1.00000
  Cl3 Cl 0.52910 0.59230 0.85022 1.00000
  Cl4 Cl 0.08479 0.72554 0.51359 1.00000
  Cl5 Cl 0.64075 0.72554 0.51359 1.00000
  Cl6 Cl 0.51404 0.02809 0.82419 1.00000
  Cl7 Cl 0.48596 0.97191 0.17581 1.00000
  Cl8 Cl 0.91521 0.27446 0.48641 1.00000
  Cl9 Cl 0.35925 0.27446 0.48641 1.00000
  Cl10 Cl 0.93679 0.40770 0.14978 1.00000
  Cl11 Cl 0.47090 0.40770 0.14978 1.00000
  Cl12 Cl 0.09711 0.19423 0.81509 1.00000
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