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Cs2ZnIn

Alexandria ALEX

Alex-ID: agm005490350 · Space group: I-42d (#122)

Basic Information

Formula
Cs2ZnIn
Alex-ID
agm005490350
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
519.78
ų
Cell a
10.4420
Å
Cell b
10.4420
Å
Cell c
10.4420
Å
α angle
93.37
°
β angle
93.37
°
γ angle
151.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2ZnIn
Cs
4.00 · 50.0%
Zn
2.00 · 25.0%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1651
eV/atom
Formation energy
0.1030
eV/atom
Corrected total energy
-10.6974
eV
Raw total energy
-10.6974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1147
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2_1069_spg122

Decomposition

CsZn3 Cs2In3 Cs

Computed at

2023-03-20 10:44:16.651211

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: agm005490350).

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 agm005490350
data_agm005490350
_cell_length_a     10.44200
_cell_length_b     10.44200
_cell_length_c     10.44200
_cell_angle_alpha  93.37211
_cell_angle_beta   93.37211
_cell_angle_gamma  151.92828
_cell_volume       519.77782
_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 0.69167 0.37500 0.81667 1.00000
  Cs2 Cs 0.55833 0.87500 0.18333 1.00000
  Cs3 Cs 0.12500 0.30833 0.68333 1.00000
  Cs4 Cs 0.62500 0.44167 0.31667 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.75000 0.25000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.25000 0.75000 0.50000 1.00000
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