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Ca2Zn3Cu

Alexandria ALEX

Alex-ID: agm020178634 · Space group: Cm (#8)

Basic Information

Formula
Ca2Zn3Cu
Alex-ID
agm020178634
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
124.90
ų
Cell a
5.7261
Å
Cell b
5.7261
Å
Cell c
7.3412
Å
α angle
50.84
°
β angle
129.16
°
γ angle
134.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Zn3Cu
Ca
2.00 · 33.3%
Zn
3.00 · 50.0%
Cu
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-0.2390
eV/atom
Corrected total energy
-13.4326
eV
Raw total energy
-13.4326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5710
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2605_spg8

Decomposition

CaZnCu CaZn2

Computed at

2025-04-15 04:16:18

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: agm020178634).

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 agm020178634
data_agm020178634
_cell_length_a     5.72611
_cell_length_b     5.72611
_cell_length_c     7.34116
_cell_angle_alpha  50.84393
_cell_angle_beta   129.15607
_cell_angle_gamma  134.62721
_cell_volume       124.90385
_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 0.55199 0.44801 0.30229 1.00000
  Ca2 Ca 0.44751 0.55249 0.69735 1.00000
  Zn1 Zn 0.84380 0.15620 0.28843 1.00000
  Zn2 Zn 0.83019 0.16981 0.89222 1.00000
  Zn3 Zn 0.16467 0.83533 0.09735 1.00000
  Cu1 Cu 0.16144 0.83856 0.72236 1.00000
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