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HEAS Data Platform · Materials Science Database

CrNi5O8

Alexandria ALEX

Alex-ID: agm071362955 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
CrNi5O8
Alex-ID
agm071362955
Elements
3
Sites
56
Space group
P4_332 (#212)
Crystal system
cubic
Volume
586.14
ų
Cell a
8.3689
Å
Cell b
8.3689
Å
Cell c
8.3689
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrNi5O8
Cr
4.00 · 7.1%
Ni
20.00 · 35.7%
O
32.00 · 57.1%

Energy & Stability

Energy above hull
0.1148
eV/atom
Formation energy
-1.0058
eV/atom
Corrected total energy
-369.1559
eV
Raw total energy
-295.3506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
23.9649
Total magnetisation
32.0267
μB

Additional Information

Prototype ID

AB5C8_9_spg212

Decomposition

CrNiO4 NiO

Computed at

2024-09-10 10:32:01.870481

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: agm071362955).

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 agm071362955
data_agm071362955
_cell_length_a     8.36886
_cell_length_b     8.36886
_cell_length_c     8.36886
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       586.13644
_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
  Cr1 Cr 0.87500 0.62500 0.37500 1.00000
  Cr2 Cr 0.62500 0.37500 0.87500 1.00000
  Cr3 Cr 0.37500 0.87500 0.62500 1.00000
  Cr4 Cr 0.12500 0.12500 0.12500 1.00000
  Ni1 Ni 0.37706 0.62500 0.87294 1.00000
  Ni2 Ni 0.87500 0.12706 0.87706 1.00000
  Ni3 Ni 0.37500 0.37294 0.12294 1.00000
  Ni4 Ni 0.87706 0.87500 0.12706 1.00000
  Ni5 Ni 0.62706 0.62294 0.12500 1.00000
  Ni6 Ni 0.62294 0.12500 0.62706 1.00000
  Ni7 Ni 0.12706 0.87706 0.87500 1.00000
  Ni8 Ni 0.12294 0.37500 0.37294 1.00000
  Ni9 Ni 0.62500 0.87294 0.37706 1.00000
  Ni10 Ni 0.12500 0.62706 0.62294 1.00000
  Ni11 Ni 0.87294 0.37706 0.62500 1.00000
  Ni12 Ni 0.37294 0.12294 0.37500 1.00000
  Ni13 Ni 0.50288 0.99712 0.00288 1.00000
  Ni14 Ni 0.25288 0.74712 0.24712 1.00000
  Ni15 Ni 0.74712 0.24712 0.25288 1.00000
  Ni16 Ni 0.49712 0.49712 0.49712 1.00000
  Ni17 Ni 0.99712 0.00288 0.50288 1.00000
  Ni18 Ni 0.24712 0.25288 0.74712 1.00000
  Ni19 Ni 0.00288 0.50288 0.99712 1.00000
  Ni20 Ni 0.75288 0.75288 0.75288 1.00000
  O1 O 0.62511 0.37908 0.10132 1.00000
  O2 O 0.12092 0.89868 0.12511 1.00000
  O3 O 0.62908 0.37511 0.64868 1.00000
  O4 O 0.37908 0.10132 0.62511 1.00000
  O5 O 0.37511 0.64868 0.62908 1.00000
  O6 O 0.62092 0.60132 0.87489 1.00000
  O7 O 0.35132 0.12908 0.12489 1.00000
  O8 O 0.60132 0.87489 0.62092 1.00000
  O9 O 0.63802 0.86198 0.13802 1.00000
  O10 O 0.12908 0.12489 0.35132 1.00000
  O11 O 0.88802 0.88802 0.88802 1.00000
  O12 O 0.38802 0.61198 0.11198 1.00000
  O13 O 0.86198 0.13802 0.63802 1.00000
  O14 O 0.89868 0.12511 0.12092 1.00000
  O15 O 0.37489 0.87908 0.39868 1.00000
  O16 O 0.10132 0.62511 0.37908 1.00000
  O17 O 0.12489 0.35132 0.12908 1.00000
  O18 O 0.11198 0.38802 0.61198 1.00000
  O19 O 0.61198 0.11198 0.38802 1.00000
  O20 O 0.37092 0.87511 0.85132 1.00000
  O21 O 0.12511 0.12092 0.89868 1.00000
  O22 O 0.39868 0.37489 0.87908 1.00000
  O23 O 0.13802 0.63802 0.86198 1.00000
  O24 O 0.36198 0.36198 0.36198 1.00000
  O25 O 0.62489 0.14868 0.87092 1.00000
  O26 O 0.87908 0.39868 0.37489 1.00000
  O27 O 0.87511 0.85132 0.37092 1.00000
  O28 O 0.85132 0.37092 0.87511 1.00000
  O29 O 0.14868 0.87092 0.62489 1.00000
  O30 O 0.64868 0.62908 0.37511 1.00000
  O31 O 0.87092 0.62489 0.14868 1.00000
  O32 O 0.87489 0.62092 0.60132 1.00000
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