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Zn(CdIn2)4

Alexandria ALEX

Alex-ID: agm097630231 · Space group: Cm (#8)

Basic Information

Formula
Zn(CdIn2)4
Alex-ID
agm097630231
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
334.24
ų
Cell a
8.3416
Å
Cell b
8.3416
Å
Cell c
5.3761
Å
α angle
80.24
°
β angle
99.76
°
γ angle
114.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(CdIn2)4
Zn
1.00 · 7.7%
Cd
4.00 · 30.8%
In
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0870
eV/atom
Formation energy
0.0817
eV/atom
Corrected total energy
-26.0675
eV
Raw total energy
-26.0675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0259
eV
DOS at Fermi level
4.8969
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1349_spg6

Decomposition

Cd4In3 CdIn6 Zn

Computed at

2025-06-20 01:33:21

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: agm097630231).

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 agm097630231
data_agm097630231
_cell_length_a     8.34161
_cell_length_b     8.34161
_cell_length_c     5.37607
_cell_angle_alpha  80.24248
_cell_angle_beta   99.75752
_cell_angle_gamma  114.17926
_cell_volume       334.23525
_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
  Zn1 Zn 0.96590 0.03410 0.62250 1.00000
  Cd1 Cd 0.08886 0.91114 0.09130 1.00000
  Cd2 Cd 0.54467 0.45533 0.90789 1.00000
  Cd3 Cd 0.47941 0.06681 0.04173 1.00000
  Cd4 Cd 0.93319 0.52059 0.04173 1.00000
  In1 In 0.76511 0.67714 0.40416 1.00000
  In2 In 0.32286 0.23489 0.40416 1.00000
  In3 In 0.35691 0.64309 0.22967 1.00000
  In4 In 0.87317 0.12683 0.11291 1.00000
  In5 In 0.19443 0.80557 0.64014 1.00000
  In6 In 0.72587 0.27413 0.53205 1.00000
  In7 In 0.59550 0.84683 0.73041 1.00000
  In8 In 0.15317 0.40450 0.73041 1.00000
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