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Ca2Zn12CdCu3

Alexandria ALEX

Alex-ID: agm004498705 · Space group: R-3m (#166)

Basic Information

Formula
Ca2Zn12CdCu3
Alex-ID
agm004498705
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
398.39
ų
Cell a
8.1060
Å
Cell b
8.1060
Å
Cell c
8.1060
Å
α angle
62.60
°
β angle
62.60
°
γ angle
62.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Zn12CdCu3
Ca
2.00 · 11.1%
Zn
12.00 · 66.7%
Cd
1.00 · 5.6%
Cu
3.00 · 16.7%

Energy & Stability

Energy above hull
0.4330
eV/atom
Formation energy
0.2436
eV/atom
Corrected total energy
-28.3613
eV
Raw total energy
-28.3613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5671
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_105_spg166

Decomposition

CaZn3Cu2 CaZn9Cu2 CaCd2

Computed at

2022-06-19 02:19:52.138347

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: agm004498705).

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 agm004498705
data_agm004498705
_cell_length_a     8.10597
_cell_length_b     8.10597
_cell_length_c     8.10597
_cell_angle_alpha  62.59608
_cell_angle_beta   62.59608
_cell_angle_gamma  62.59608
_cell_volume       398.39070
_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
  Ca1 Ca 0.59904 0.59904 0.59904 1.00000
  Ca2 Ca 0.40096 0.40096 0.40096 1.00000
  Zn1 Zn 0.33337 0.33337 0.86245 1.00000
  Zn2 Zn 0.86112 0.86112 0.40674 1.00000
  Zn3 Zn 0.40674 0.86112 0.86112 1.00000
  Zn4 Zn 0.86245 0.33337 0.33337 1.00000
  Zn5 Zn 0.86112 0.40674 0.86112 1.00000
  Zn6 Zn 0.33337 0.86245 0.33337 1.00000
  Zn7 Zn 0.66663 0.66663 0.13755 1.00000
  Zn8 Zn 0.13888 0.13888 0.59326 1.00000
  Zn9 Zn 0.59326 0.13888 0.13888 1.00000
  Zn10 Zn 0.13755 0.66663 0.66663 1.00000
  Zn11 Zn 0.13888 0.59326 0.13888 1.00000
  Zn12 Zn 0.66663 0.13755 0.66663 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Cu3 Cu 0.00000 0.00000 0.50000 1.00000
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