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HEAS Data Platform · Materials Science Database

ZnCr3(NiO4)2

Alexandria ALEX

Alex-ID: agm040525080 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
ZnCr3(NiO4)2
Alex-ID
agm040525080
Elements
4
Sites
56
Space group
P4_332 (#212)
Crystal system
cubic
Volume
597.75
ų
Cell a
8.4238
Å
Cell b
8.4238
Å
Cell c
8.4238
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCr3(NiO4)2
Zn
4.00 · 7.1%
Cr
12.00 · 21.4%
Ni
8.00 · 14.3%
O
32.00 · 57.1%

Energy & Stability

Energy above hull
0.1466
eV/atom
Formation energy
-1.6788
eV/atom
Corrected total energy
-419.5389
eV
Raw total energy
-355.5976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.4098
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

AB2C3D8_2_spg212

Decomposition

Cr11Ni7O24 CrNiO4 ZnCr2O4 NiO

Computed at

2024-08-07 04:57:41.762768

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: agm040525080).

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 agm040525080
data_agm040525080
_cell_length_a     8.42377
_cell_length_b     8.42377
_cell_length_c     8.42377
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       597.75067
_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 0.87500 0.62500 0.37500 1.00000
  Zn2 Zn 0.62500 0.37500 0.87500 1.00000
  Zn3 Zn 0.37500 0.87500 0.62500 1.00000
  Zn4 Zn 0.12500 0.12500 0.12500 1.00000
  Cr1 Cr 0.37496 0.62500 0.87504 1.00000
  Cr2 Cr 0.87500 0.12496 0.87496 1.00000
  Cr3 Cr 0.37500 0.37504 0.12504 1.00000
  Cr4 Cr 0.87496 0.87500 0.12496 1.00000
  Cr5 Cr 0.62496 0.62504 0.12500 1.00000
  Cr6 Cr 0.62504 0.12500 0.62496 1.00000
  Cr7 Cr 0.12496 0.87496 0.87500 1.00000
  Cr8 Cr 0.12504 0.37500 0.37504 1.00000
  Cr9 Cr 0.62500 0.87504 0.37496 1.00000
  Cr10 Cr 0.12500 0.62496 0.62504 1.00000
  Cr11 Cr 0.87504 0.37496 0.62500 1.00000
  Cr12 Cr 0.37504 0.12504 0.37500 1.00000
  Ni1 Ni 0.49944 0.00056 0.99944 1.00000
  Ni2 Ni 0.24944 0.75056 0.25056 1.00000
  Ni3 Ni 0.75056 0.25056 0.24944 1.00000
  Ni4 Ni 0.50056 0.50056 0.50056 1.00000
  Ni5 Ni 0.00056 0.99944 0.49944 1.00000
  Ni6 Ni 0.25056 0.24944 0.75056 1.00000
  Ni7 Ni 0.99944 0.49944 0.00056 1.00000
  Ni8 Ni 0.74944 0.74944 0.74944 1.00000
  O1 O 0.61344 0.38657 0.12496 1.00000
  O2 O 0.11343 0.87504 0.11344 1.00000
  O3 O 0.63657 0.36344 0.62504 1.00000
  O4 O 0.38657 0.12496 0.61344 1.00000
  O5 O 0.36344 0.62504 0.63657 1.00000
  O6 O 0.61343 0.62496 0.88656 1.00000
  O7 O 0.37496 0.13657 0.13656 1.00000
  O8 O 0.62496 0.88656 0.61343 1.00000
  O9 O 0.63529 0.86471 0.13529 1.00000
  O10 O 0.13657 0.13656 0.37496 1.00000
  O11 O 0.88529 0.88529 0.88529 1.00000
  O12 O 0.38529 0.61471 0.11471 1.00000
  O13 O 0.86471 0.13529 0.63529 1.00000
  O14 O 0.87504 0.11344 0.11343 1.00000
  O15 O 0.38656 0.88657 0.37504 1.00000
  O16 O 0.12496 0.61344 0.38657 1.00000
  O17 O 0.13656 0.37496 0.13657 1.00000
  O18 O 0.11471 0.38529 0.61471 1.00000
  O19 O 0.61471 0.11471 0.38529 1.00000
  O20 O 0.36343 0.86344 0.87496 1.00000
  O21 O 0.11344 0.11343 0.87504 1.00000
  O22 O 0.37504 0.38656 0.88657 1.00000
  O23 O 0.13529 0.63529 0.86471 1.00000
  O24 O 0.36471 0.36471 0.36471 1.00000
  O25 O 0.63656 0.12504 0.86343 1.00000
  O26 O 0.88657 0.37504 0.38656 1.00000
  O27 O 0.86344 0.87496 0.36343 1.00000
  O28 O 0.87496 0.36343 0.86344 1.00000
  O29 O 0.12504 0.86343 0.63656 1.00000
  O30 O 0.62504 0.63657 0.36344 1.00000
  O31 O 0.86343 0.63656 0.12504 1.00000
  O32 O 0.88656 0.61343 0.62496 1.00000
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