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Mg2NiO3

Alexandria ALEX

Alex-ID: agm005641792 · Space group: C2/m (#12)

Basic Information

Formula
Mg2NiO3
Alex-ID
agm005641792
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
114.16
ų
Cell a
5.1956
Å
Cell b
5.1956
Å
Cell c
5.1816
Å
α angle
99.62
°
β angle
99.62
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2NiO3
Mg
4.00 · 33.3%
Ni
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3526
eV/atom
Corrected total energy
-75.9261
eV
Raw total energy
-67.3843
eV

Electronic Structure

Indirect band gap
3.7054
eV
Direct band gap
3.9684
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9996
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

Mg2NiO3

Computed at

2023-08-24 01:39:19.094880

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: agm005641792).

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 agm005641792
data_agm005641792
_cell_length_a     5.19560
_cell_length_b     5.19560
_cell_length_c     5.18158
_cell_angle_alpha  99.62377
_cell_angle_beta   99.62378
_cell_angle_gamma  120.00354
_cell_volume       114.15723
_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
  Mg1 Mg 0.83334 0.16666 0.50000 1.00000
  Mg2 Mg 0.33333 0.66667 0.00000 1.00000
  Mg3 Mg 0.16506 0.83494 0.50000 1.00000
  Mg4 Mg 0.50162 0.49838 0.50000 1.00000
  Ni1 Ni 0.99980 0.00020 1.00000 1.00000
  Ni2 Ni 0.66687 0.33313 0.00000 1.00000
  O1 O 0.58136 0.91470 0.74773 1.00000
  O2 O 0.08530 0.41864 0.25227 1.00000
  O3 O 0.91744 0.58283 0.74805 1.00000
  O4 O 0.24950 0.25077 0.74805 1.00000
  O5 O 0.41717 0.08256 0.25195 1.00000
  O6 O 0.74923 0.75050 0.25195 1.00000
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