Navigation

HEAS Data Platform · Materials Science Database

Ca3Zn3Cu

Alexandria ALEX

Alex-ID: agm005937643 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Zn3Cu
Alex-ID
agm005937643
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
334.14
ų
Cell a
4.4407
Å
Cell b
5.8584
Å
Cell c
14.0588
Å
α angle
85.49
°
β angle
80.91
°
γ angle
67.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Zn3Cu
Ca
6.00 · 42.9%
Zn
6.00 · 42.9%
Cu
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-0.2186
eV/atom
Corrected total energy
-31.0615
eV
Raw total energy
-31.0615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
9.9870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_556_spg12

Decomposition

Ca3(ZnCu)2 CaZn CaZn2

Computed at

2023-08-04 18:33:59.541806

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: agm005937643).

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 agm005937643
data_agm005937643
_cell_length_a     4.44075
_cell_length_b     5.85837
_cell_length_c     14.05879
_cell_angle_alpha  85.48572
_cell_angle_beta   80.91296
_cell_angle_gamma  67.72770
_cell_volume       334.14056
_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 0.53733 0.31283 0.61251 1.00000
  Ca2 Ca 0.46267 0.68717 0.38749 1.00000
  Ca3 Ca 0.24461 0.27483 0.23595 1.00000
  Ca4 Ca 0.75539 0.72517 0.76405 1.00000
  Ca5 Ca 0.39286 0.29289 0.92139 1.00000
  Ca6 Ca 0.60714 0.70711 0.07861 1.00000
  Zn1 Zn 0.86039 0.73933 0.53989 1.00000
  Zn2 Zn 0.13961 0.26067 0.46011 1.00000
  Zn3 Zn 0.10091 0.87680 0.92137 1.00000
  Zn4 Zn 0.89909 0.12320 0.07863 1.00000
  Zn5 Zn 0.94725 0.86675 0.23875 1.00000
  Zn6 Zn 0.05275 0.13325 0.76125 1.00000
  Cu1 Cu 0.75369 0.09361 0.39902 1.00000
  Cu2 Cu 0.24631 0.90639 0.60098 1.00000
Get direct link