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Zn2Cd2Ga3

Alexandria ALEX

Alex-ID: agm003310089 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Zn2Cd2Ga3
Alex-ID
agm003310089
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.60
ų
Cell a
4.2361
Å
Cell b
5.4965
Å
Cell c
7.0347
Å
α angle
112.45
°
β angle
90.00
°
γ angle
112.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Cd2Ga3
Zn
2.00 · 28.6%
Cd
2.00 · 28.6%
Ga
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0766
eV/atom
Formation energy
0.0729
eV/atom
Corrected total energy
-12.9815
eV
Raw total energy
-12.9815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_252_spg12

Decomposition

Zn Cd Zn2Ga7

Computed at

2022-02-04 01:17:03.756015

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: agm003310089).

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 agm003310089
data_agm003310089
_cell_length_a     4.23610
_cell_length_b     5.49652
_cell_length_c     7.03474
_cell_angle_alpha  112.44771
_cell_angle_beta   90.00000
_cell_angle_gamma  112.66510
_cell_volume       137.59874
_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 0.85825 0.71651 0.78025 1.00000
  Zn2 Zn 0.14175 0.28349 0.21975 1.00000
  Cd1 Cd 0.84436 0.68872 0.19467 1.00000
  Cd2 Cd 0.15564 0.31128 0.80533 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.61386 0.22772 0.44803 1.00000
  Ga3 Ga 0.38614 0.77228 0.55197 1.00000
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