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Cs2Sr(CdIn)2

Alexandria ALEX

Alex-ID: agm022638136 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cs2Sr(CdIn)2
Alex-ID
agm022638136
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
328.33
ų
Cell a
14.0565
Å
Cell b
14.0565
Å
Cell c
14.0565
Å
α angle
21.55
°
β angle
21.55
°
γ angle
21.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Sr(CdIn)2
Cs
2.00 · 28.6%
Sr
1.00 · 14.3%
Cd
2.00 · 28.6%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-0.2220
eV/atom
Corrected total energy
-12.3427
eV
Raw total energy
-12.3427
eV

Electronic Structure

Indirect band gap
0.1376
eV
Direct band gap
0.2248
eV
DOS at Fermi level
3.2440
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

Sr3Cd11 SrCdIn Cs3Cd2 Cs2In3

Computed at

2025-05-09 04:22:58

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: agm022638136).

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 agm022638136
data_agm022638136
_cell_length_a     14.05653
_cell_length_b     14.05653
_cell_length_c     14.05653
_cell_angle_alpha  21.54959
_cell_angle_beta   21.54959
_cell_angle_gamma  21.54959
_cell_volume       328.32957
_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
  Cs1 Cs 0.89267 0.89267 0.89267 1.00000
  Cs2 Cs 0.10733 0.10733 0.10733 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.29296 0.29296 0.29296 1.00000
  Cd2 Cd 0.70704 0.70704 0.70704 1.00000
  In1 In 0.37409 0.37409 0.37409 1.00000
  In2 In 0.62591 0.62591 0.62591 1.00000
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