ZnCu2(NiO4)2
Alexandria ALEXAlex-ID: agm006222012 · Space group: P2_1/c (#14)
Basic Information
Formula
ZnCu2(NiO4)2
Alex-ID
agm006222012
Elements
4
Sites
52
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
613.70
ų
Cell a
6.3895
Å
Cell b
8.3646
Å
Cell c
11.4870
Å
α angle
90.00
°
β angle
91.56
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
ZnCu2(NiO4)2
Zn
4.00 · 7.7%
Cu
8.00 · 15.4%
Ni
8.00 · 15.4%
O
32.00 · 61.5%
Energy & Stability
Energy above hull
0.3225
eV/atom
Formation energy
-0.6300
eV/atom
Corrected total energy
-276.0848
eV
Raw total energy
-236.2995
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
33.5277
Total magnetisation
30.1516
μB
Additional Information
Prototype ID
AB2C2D8_11_spg14
Decomposition
Zn(Cu3O4)2 CuO5 ZnO NiO
Computed at
2024-10-22 02:30:55
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: agm006222012).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006222012
data_agm006222012
_cell_length_a 6.38946
_cell_length_b 8.36465
_cell_length_c 11.48705
_cell_angle_alpha 90.00000
_cell_angle_beta 91.55652
_cell_angle_gamma 90.00000
_cell_volume 613.70494
_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
Zn1 Zn 0.11007 0.15417 0.04898 1.00000
Zn2 Zn 0.88993 0.84583 0.95102 1.00000
Zn3 Zn 0.88993 0.65417 0.45102 1.00000
Zn4 Zn 0.11007 0.34583 0.54898 1.00000
Cu1 Cu 0.74625 0.19620 0.87906 1.00000
Cu2 Cu 0.38513 0.06489 0.61482 1.00000
Cu3 Cu 0.61487 0.93511 0.38518 1.00000
Cu4 Cu 0.25375 0.80380 0.12094 1.00000
Cu5 Cu 0.74625 0.30380 0.37906 1.00000
Cu6 Cu 0.38513 0.43511 0.11482 1.00000
Cu7 Cu 0.25375 0.69620 0.62094 1.00000
Cu8 Cu 0.61487 0.56489 0.88518 1.00000
Ni1 Ni 0.09933 0.46824 0.84518 1.00000
Ni2 Ni 0.09933 0.03176 0.34518 1.00000
Ni3 Ni 0.60482 0.08536 0.13724 1.00000
Ni4 Ni 0.90067 0.96824 0.65482 1.00000
Ni5 Ni 0.39518 0.91464 0.86276 1.00000
Ni6 Ni 0.39518 0.58536 0.36276 1.00000
Ni7 Ni 0.60482 0.41464 0.63724 1.00000
Ni8 Ni 0.90067 0.53176 0.15482 1.00000
O1 O 0.01638 0.23220 0.39776 1.00000
O2 O 0.66272 0.03210 0.57493 1.00000
O3 O 0.19219 0.57716 0.47509 1.00000
O4 O 0.80781 0.07716 0.02491 1.00000
O5 O 0.01638 0.26780 0.89776 1.00000
O6 O 0.98362 0.76780 0.60224 1.00000
O7 O 0.10447 0.11691 0.62221 1.00000
O8 O 0.51910 0.87630 0.14355 1.00000
O9 O 0.51910 0.62370 0.64355 1.00000
O10 O 0.33346 0.88079 0.70543 1.00000
O11 O 0.66654 0.38079 0.79457 1.00000
O12 O 0.48090 0.12370 0.85645 1.00000
O13 O 0.89553 0.88309 0.37779 1.00000
O14 O 0.84902 0.52168 0.30625 1.00000
O15 O 0.41154 0.27712 0.57004 1.00000
O16 O 0.41154 0.22288 0.07004 1.00000
O17 O 0.15098 0.02168 0.19375 1.00000
O18 O 0.48090 0.37630 0.35645 1.00000
O19 O 0.15098 0.47832 0.69375 1.00000
O20 O 0.80781 0.42284 0.52491 1.00000
O21 O 0.66272 0.46790 0.07493 1.00000
O22 O 0.66654 0.11921 0.29457 1.00000
O23 O 0.98362 0.73220 0.10224 1.00000
O24 O 0.10447 0.38309 0.12221 1.00000
O25 O 0.19219 0.92284 0.97509 1.00000
O26 O 0.58846 0.77712 0.92996 1.00000
O27 O 0.33728 0.96790 0.42507 1.00000
O28 O 0.33728 0.53210 0.92507 1.00000
O29 O 0.89553 0.61691 0.87779 1.00000
O30 O 0.58846 0.72288 0.42996 1.00000
O31 O 0.33346 0.61921 0.20543 1.00000
O32 O 0.84902 0.97832 0.80625 1.00000
