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SrIn2AgCl5

Alexandria ALEX

Alex-ID: agm005160994 · Space group: Cmc2_1 (#36)

Basic Information

Formula
SrIn2AgCl5
Alex-ID
agm005160994
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
559.74
ų
Cell a
4.3517
Å
Cell b
9.4678
Å
Cell c
13.9591
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrIn2AgCl5
Sr
2.00 · 11.1%
In
4.00 · 22.2%
Ag
2.00 · 11.1%
Cl
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0776
eV/atom
Formation energy
-1.5969
eV/atom
Corrected total energy
-61.4432
eV
Raw total energy
-61.4432
eV

Electronic Structure

Indirect band gap
2.5618
eV
Direct band gap
2.6402
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

InCl2 In7Cl9 SrCl2 Ag

Computed at

2023-01-24 01:08:33.338767

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: agm005160994).

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 agm005160994
data_agm005160994
_cell_length_a     4.35171
_cell_length_b     9.46778
_cell_length_c     13.95911
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.28627
_cell_volume       559.73578
_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 0.79176 0.58353 0.53468 1.00000
  Sr2 Sr 0.20824 0.41647 0.03468 1.00000
  In1 In 0.86803 0.73606 0.83120 1.00000
  In2 In 0.08621 0.17242 0.66572 1.00000
  In3 In 0.13197 0.26394 0.33120 1.00000
  In4 In 0.91379 0.82758 0.16572 1.00000
  Ag1 Ag 0.54798 0.09596 0.92744 1.00000
  Ag2 Ag 0.45202 0.90404 0.42744 1.00000
  Cl1 Cl 0.36335 0.72669 0.00152 1.00000
  Cl2 Cl 0.69687 0.39373 0.89590 1.00000
  Cl3 Cl 0.48982 0.97964 0.76408 1.00000
  Cl4 Cl 0.28297 0.56594 0.67143 1.00000
  Cl5 Cl 0.95204 0.90408 0.53200 1.00000
  Cl6 Cl 0.63665 0.27331 0.50152 1.00000
  Cl7 Cl 0.30313 0.60627 0.39590 1.00000
  Cl8 Cl 0.51018 0.02036 0.26408 1.00000
  Cl9 Cl 0.71703 0.43406 0.17143 1.00000
  Cl10 Cl 0.04796 0.09592 0.03200 1.00000
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