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Cs(ZnIn)2

Alexandria ALEX

Alex-ID: agm005506447 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Cs(ZnIn)2
Alex-ID
agm005506447
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
283.93
ų
Cell a
9.3175
Å
Cell b
9.3175
Å
Cell c
3.2706
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(ZnIn)2
Cs
2.00 · 20.0%
Zn
4.00 · 40.0%
In
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2369
eV/atom
Formation energy
0.1577
eV/atom
Corrected total energy
-16.3271
eV
Raw total energy
-16.3271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1350
eV
DOS at Fermi level
5.0059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

Cs2In3 Zn CsIn3

Computed at

2023-03-21 01:09:34.999117

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: agm005506447).

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 agm005506447
data_agm005506447
_cell_length_a     9.31749
_cell_length_b     9.31749
_cell_length_c     3.27055
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       283.93488
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.65217 0.15217 0.50000 1.00000
  Zn2 Zn 0.84783 0.65217 0.50000 1.00000
  Zn3 Zn 0.34783 0.84783 0.50000 1.00000
  Zn4 Zn 0.15217 0.34783 0.50000 1.00000
  In1 In 0.87202 0.37202 0.00000 1.00000
  In2 In 0.62798 0.87202 0.00000 1.00000
  In3 In 0.12798 0.62798 0.00000 1.00000
  In4 In 0.37202 0.12798 0.00000 1.00000
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