Navigation

HEAS Data Platform · Materials Science Database

ZnCd4Ga

Alexandria ALEX

Alex-ID: agm005872893 · Space group: C2/m (#12)

Basic Information

Formula
ZnCd4Ga
Alex-ID
agm005872893
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.46
ų
Cell a
3.0719
Å
Cell b
6.7269
Å
Cell c
8.3534
Å
α angle
125.49
°
β angle
79.40
°
γ angle
76.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCd4Ga
Zn
1.00 · 16.7%
Cd
4.00 · 66.7%
Ga
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0555
eV/atom
Formation energy
0.0541
eV/atom
Corrected total energy
-7.6772
eV
Raw total energy
-7.6772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6226
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1927_spg1

Decomposition

Zn Cd Zn2Ga7

Computed at

2023-07-31 16:24:39.587366

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: agm005872893).

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 agm005872893
data_agm005872893
_cell_length_a     3.07185
_cell_length_b     6.72688
_cell_length_c     8.35336
_cell_angle_alpha  125.48909
_cell_angle_beta   79.40479
_cell_angle_gamma  76.80143
_cell_volume       125.46032
_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 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.82714 0.51489 0.83082 1.00000
  Cd2 Cd 0.33575 0.00274 0.32576 1.00000
  Cd3 Cd 0.17286 0.48511 0.16918 1.00000
  Cd4 Cd 0.66425 0.99726 0.67424 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
Get direct link