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Cs2Zn(Cd2In)2

Alexandria ALEX

Alex-ID: agm004565892 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cs2Zn(Cd2In)2
Alex-ID
agm004565892
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.07
ų
Cell a
6.4212
Å
Cell b
7.0625
Å
Cell c
7.0625
Å
α angle
66.46
°
β angle
87.07
°
γ angle
87.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Zn(Cd2In)2
Cs
2.00 · 22.2%
Zn
1.00 · 11.1%
Cd
4.00 · 44.4%
In
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1294
eV/atom
Formation energy
0.0432
eV/atom
Corrected total energy
-11.8358
eV
Raw total energy
-11.8358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0562
eV
DOS at Fermi level
5.2034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_229_spg12

Decomposition

Cs3Cd8 Cs2In3 CsCd11 Zn

Computed at

2022-06-19 23:46:35.610872

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: agm004565892).

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 agm004565892
data_agm004565892
_cell_length_a     6.42121
_cell_length_b     7.06245
_cell_length_c     7.06245
_cell_angle_alpha  66.45900
_cell_angle_beta   87.06788
_cell_angle_gamma  87.06788
_cell_volume       293.07374
_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 0.31167 0.62647 0.62647 1.00000
  Cs2 Cs 0.68833 0.37353 0.37353 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Cd1 Cd 0.16946 0.70124 0.09665 1.00000
  Cd2 Cd 0.83054 0.90335 0.29876 1.00000
  Cd3 Cd 0.83054 0.29876 0.90335 1.00000
  Cd4 Cd 0.16946 0.09665 0.70124 1.00000
  In1 In 0.21823 0.19667 0.19667 1.00000
  In2 In 0.78177 0.80333 0.80333 1.00000
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