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Ca2Zn2Cu5Ni

Alexandria ALEX

Alex-ID: agm005138783 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ca2Zn2Cu5Ni
Alex-ID
agm005138783
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
324.67
ų
Cell a
3.3335
Å
Cell b
9.8688
Å
Cell c
9.8688
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Zn2Cu5Ni
Ca
4.00 · 20.0%
Zn
4.00 · 20.0%
Cu
10.00 · 50.0%
Ni
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1832
eV/atom
Formation energy
0.0208
eV/atom
Corrected total energy
-65.8717
eV
Raw total energy
-65.8717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5527
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Ca3(ZnCu2)2 CaCu5 CaZn2Cu3 CaZn3Ni2

Computed at

2022-07-14 17:24:41.237670

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: agm005138783).

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 agm005138783
data_agm005138783
_cell_length_a     3.33352
_cell_length_b     9.86885
_cell_length_c     9.86885
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       324.66570
_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 0.00000 0.67514 0.17514 1.00000
  Ca2 Ca 0.00000 0.32486 0.82486 1.00000
  Ca3 Ca 0.00000 0.17514 0.32486 1.00000
  Ca4 Ca 0.00000 0.82486 0.67514 1.00000
  Zn1 Zn 0.00000 0.12728 0.62728 1.00000
  Zn2 Zn 0.00000 0.87272 0.37272 1.00000
  Zn3 Zn 0.00000 0.62728 0.87272 1.00000
  Zn4 Zn 0.00000 0.37272 0.12728 1.00000
  Cu1 Cu 0.50000 0.18229 0.05437 1.00000
  Cu2 Cu 0.50000 0.81771 0.94563 1.00000
  Cu3 Cu 0.50000 0.05437 0.81771 1.00000
  Cu4 Cu 0.50000 0.68229 0.44563 1.00000
  Cu5 Cu 0.50000 0.94563 0.18229 1.00000
  Cu6 Cu 0.50000 0.31771 0.55437 1.00000
  Cu7 Cu 0.50000 0.55437 0.68229 1.00000
  Cu8 Cu 0.50000 0.44563 0.31771 1.00000
  Cu9 Cu 0.50000 0.50000 0.00000 1.00000
  Cu10 Cu 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
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