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SrInClO2

Alexandria ALEX

Alex-ID: agm005014436 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
SrInClO2
Alex-ID
agm005014436
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
233.51
ų
Cell a
4.2066
Å
Cell b
6.7659
Å
Cell c
8.3981
Å
α angle
102.33
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrInClO2
Sr
2.00 · 20.0%
In
2.00 · 20.0%
Cl
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0938
eV/atom
Formation energy
-2.4207
eV/atom
Corrected total energy
-55.4655
eV
Raw total energy
-52.6564
eV

Electronic Structure

Indirect band gap
2.3063
eV
Direct band gap
2.5631
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1655_spg11

Decomposition

SrIn2O4 Sr4Cl6O In2O3

Computed at

2022-07-04 20:54:46.598575

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: agm005014436).

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 agm005014436
data_agm005014436
_cell_length_a     4.20656
_cell_length_b     6.76591
_cell_length_c     8.39807
_cell_angle_alpha  102.33045
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.50597
_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 0.75000 0.21135 0.62518 1.00000
  Sr2 Sr 0.25000 0.78865 0.37482 1.00000
  In1 In 0.25000 0.94327 0.84991 1.00000
  In2 In 0.75000 0.05673 0.15009 1.00000
  Cl1 Cl 0.75000 0.43836 0.29137 1.00000
  Cl2 Cl 0.25000 0.56164 0.70863 1.00000
  O1 O 0.75000 0.04965 0.89742 1.00000
  O2 O 0.25000 0.95035 0.10258 1.00000
  O3 O 0.25000 0.03512 0.63395 1.00000
  O4 O 0.75000 0.96488 0.36605 1.00000
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