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Ca2ZnCu2Ni5

Alexandria ALEX

Alex-ID: agm005138786 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ca2ZnCu2Ni5
Alex-ID
agm005138786
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
294.75
ų
Cell a
3.7134
Å
Cell b
8.9093
Å
Cell c
8.9093
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2ZnCu2Ni5
Ca
4.00 · 20.0%
Zn
2.00 · 10.0%
Cu
4.00 · 20.0%
Ni
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1600
eV/atom
Formation energy
-0.0216
eV/atom
Corrected total energy
-85.4757
eV
Raw total energy
-85.4757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
15.4839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Ca3Zn2Ni7 CaCu4Ni CaZn2Ni3 Ca5Ni19

Computed at

2022-07-14 17:19:09.933955

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: agm005138786).

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 agm005138786
data_agm005138786
_cell_length_a     3.71338
_cell_length_b     8.90927
_cell_length_c     8.90927
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       294.75012
_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 0.68090 0.18090 1.00000
  Ca2 Ca 0.00000 0.31910 0.81910 1.00000
  Ca3 Ca 0.00000 0.18090 0.31910 1.00000
  Ca4 Ca 0.00000 0.81910 0.68090 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.11704 0.61704 1.00000
  Cu2 Cu 0.00000 0.88296 0.38296 1.00000
  Cu3 Cu 0.00000 0.61704 0.88296 1.00000
  Cu4 Cu 0.00000 0.38296 0.11704 1.00000
  Ni1 Ni 0.50000 0.20200 0.05594 1.00000
  Ni2 Ni 0.50000 0.79800 0.94406 1.00000
  Ni3 Ni 0.50000 0.05594 0.79800 1.00000
  Ni4 Ni 0.50000 0.70200 0.44406 1.00000
  Ni5 Ni 0.50000 0.94406 0.20200 1.00000
  Ni6 Ni 0.50000 0.29800 0.55594 1.00000
  Ni7 Ni 0.50000 0.55594 0.70200 1.00000
  Ni8 Ni 0.50000 0.44406 0.29800 1.00000
  Ni9 Ni 0.50000 0.50000 0.00000 1.00000
  Ni10 Ni 0.50000 0.00000 0.50000 1.00000
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