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ZnCd2

Alexandria ALEX

Alex-ID: agm003196742 · Space group: Cmcm (#63)

Basic Information

Formula
ZnCd2
Alex-ID
agm003196742
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
121.00
ų
Cell a
7.9663
Å
Cell b
7.9663
Å
Cell c
5.2497
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCd2
Cd
4.00 · 66.7%
Zn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0598
eV/atom
Formation energy
0.0598
eV/atom
Corrected total energy
-5.8916
eV
Raw total energy
-5.8916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0540
eV
DOS at Fermi level
1.5620
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_60_spg63

Decomposition

Cd Zn

Computed at

2021-12-03 06:02:33.455171

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: agm003196742).

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 agm003196742
data_agm003196742
_cell_length_a     7.96632
_cell_length_b     7.96632
_cell_length_c     5.24975
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.70404
_cell_volume       120.99921
_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
  Cd1 Cd 0.00596 0.99404 0.00000 1.00000
  Cd2 Cd 0.22239 0.77761 0.50000 1.00000
  Cd3 Cd 0.33316 0.66684 0.00000 1.00000
  Cd4 Cd 0.54959 0.45041 0.50000 1.00000
  Zn1 Zn 0.66990 0.33010 0.00000 1.00000
  Zn2 Zn 0.88566 0.11434 0.50000 1.00000
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