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Cs2Ca(CdIn)2

Alexandria ALEX

Alex-ID: agm024532250 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cs2Ca(CdIn)2
Alex-ID
agm024532250
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
311.10
ų
Cell a
14.0391
Å
Cell b
14.0391
Å
Cell c
14.0391
Å
α angle
21.00
°
β angle
21.00
°
γ angle
21.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Ca(CdIn)2
Cs
2.00 · 28.6%
Ca
1.00 · 14.3%
Cd
2.00 · 28.6%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-0.2215
eV/atom
Corrected total energy
-12.6517
eV
Raw total energy
-12.6517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2444
eV
DOS at Fermi level
3.3850
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

Cs2Ca(CdIn)2

Computed at

2025-04-30 15:06:20

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: agm024532250).

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 agm024532250
data_agm024532250
_cell_length_a     14.03907
_cell_length_b     14.03907
_cell_length_c     14.03907
_cell_angle_alpha  20.99669
_cell_angle_beta   20.99669
_cell_angle_gamma  20.99669
_cell_volume       311.10341
_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 0.89284 0.89284 0.89284 1.00000
  Cs2 Cs 0.10716 0.10716 0.10716 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.37258 0.37258 0.37258 1.00000
  Cd2 Cd 0.62742 0.62742 0.62742 1.00000
  In1 In 0.29319 0.29319 0.29319 1.00000
  In2 In 0.70681 0.70681 0.70681 1.00000
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