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NiAsO3

Alexandria ALEX

Alex-ID: agm002171963 · Space group: R-3 (#148)

Basic Information

Formula
NiAsO3
Alex-ID
agm002171963
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
119.09
ų
Cell a
5.0822
Å
Cell b
5.0817
Å
Cell c
6.0788
Å
α angle
90.00
°
β angle
114.69
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiAsO3
Ni
2.00 · 20.0%
As
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2091
eV/atom
Formation energy
-1.2066
eV/atom
Corrected total energy
-62.6822
eV
Raw total energy
-54.1404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0970
eV
DOS at Fermi level
2.1035
Total magnetisation
2.3498
μB

Additional Information

Prototype ID

ABC3_20_spg148

Decomposition

Ni(AsO2)2 Ni3(AsO4)2

Computed at

2018-06-08 09:14:56

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: agm002171963).

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 agm002171963
data_agm002171963
_cell_length_a     5.08222
_cell_length_b     5.08167
_cell_length_c     6.07875
_cell_angle_alpha  89.99787
_cell_angle_beta   114.69329
_cell_angle_gamma  120.00329
_cell_volume       119.08989
_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
  Ni1 Ni 0.67316 0.83661 0.51007 1.00000
  Ni2 Ni 0.32684 0.16339 0.48993 1.00000
  As1 As 0.22437 0.61221 0.83673 1.00000
  As2 As 0.77562 0.38777 0.16327 1.00000
  O1 O 0.81532 0.25072 0.71826 1.00000
  O2 O 0.84678 0.09750 0.28217 1.00000
  O3 O 0.53284 0.43548 0.28195 1.00000
  O4 O 0.46716 0.56452 0.71805 1.00000
  O5 O 0.15322 0.90250 0.71783 1.00000
  O6 O 0.18469 0.74928 0.28174 1.00000
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