Navigation

HEAS Data Platform · Materials Science Database

Zn7Cd3Co2

Alexandria ALEX

Alex-ID: agm024268626 · Space group: C2/m (#12)

Basic Information

Formula
Zn7Cd3Co2
Alex-ID
agm024268626
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.84
ų
Cell a
5.1078
Å
Cell b
5.1078
Å
Cell c
9.0936
Å
α angle
73.92
°
β angle
106.08
°
γ angle
120.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn7Cd3Co2
Zn
7.00 · 58.3%
Cd
3.00 · 25.0%
Co
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1062
eV/atom
Formation energy
0.0519
eV/atom
Corrected total energy
-25.3427
eV
Raw total energy
-25.3427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0268
eV
DOS at Fermi level
5.3854
Total magnetisation
1.8700
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

Co Cd Zn11Co2

Computed at

2025-05-15 22:13:15

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: agm024268626).

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 agm024268626
data_agm024268626
_cell_length_a     5.10782
_cell_length_b     5.10782
_cell_length_c     9.09363
_cell_angle_alpha  73.92379
_cell_angle_beta   106.07621
_cell_angle_gamma  120.97773
_cell_volume       192.83890
_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 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.42174 0.07698 0.76147 1.00000
  Zn3 Zn 0.92302 0.57826 0.76147 1.00000
  Zn4 Zn 0.42636 0.57364 0.77510 1.00000
  Zn5 Zn 0.57826 0.92302 0.23853 1.00000
  Zn6 Zn 0.57364 0.42636 0.22490 1.00000
  Zn7 Zn 0.07698 0.42174 0.23853 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.85580 0.14420 0.56524 1.00000
  Cd3 Cd 0.14420 0.85580 0.43476 1.00000
  Co1 Co 0.67669 0.32331 0.00117 1.00000
  Co2 Co 0.32331 0.67669 0.99883 1.00000
Get direct link