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Mg(Ni2O3)2

Alexandria ALEX

Alex-ID: agm005266448 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Mg(Ni2O3)2
Alex-ID
agm005266448
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
208.89
ų
Cell a
5.0798
Å
Cell b
5.0798
Å
Cell c
14.7699
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(Ni2O3)2
Mg
2.00 · 9.1%
Ni
8.00 · 36.4%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0632
eV/atom
Formation energy
-1.1838
eV/atom
Corrected total energy
-135.0015
eV
Raw total energy
-109.2620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
9.5311
Total magnetisation
12.3736
μB

Additional Information

Prototype ID

AB4C6_331_spg63

Decomposition

NiO8 MgNi2O3 MgNi5O6

Computed at

2023-05-09 04:35:03.690617

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: agm005266448).

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 agm005266448
data_agm005266448
_cell_length_a     5.07980
_cell_length_b     5.07980
_cell_length_c     14.76993
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.76446
_cell_volume       208.88978
_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 0.34596 0.65404 0.25000 1.00000
  Mg2 Mg 0.65404 0.34596 0.75000 1.00000
  Ni1 Ni 0.13636 0.86364 0.54478 1.00000
  Ni2 Ni 0.59522 0.40478 0.13590 1.00000
  Ni3 Ni 0.86364 0.13636 0.45522 1.00000
  Ni4 Ni 0.40478 0.59522 0.86410 1.00000
  Ni5 Ni 0.13636 0.86364 0.95522 1.00000
  Ni6 Ni 0.86364 0.13636 0.04478 1.00000
  Ni7 Ni 0.40478 0.59522 0.63590 1.00000
  Ni8 Ni 0.59522 0.40478 0.36410 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.50000 0.50000 0.50000 1.00000
  O3 O 0.95384 0.04616 0.33784 1.00000
  O4 O 0.04616 0.95384 0.66216 1.00000
  O5 O 0.04616 0.95384 0.83784 1.00000
  O6 O 0.95384 0.04616 0.16216 1.00000
  O7 O 0.22354 0.77646 0.42171 1.00000
  O8 O 0.77646 0.22354 0.57829 1.00000
  O9 O 0.77646 0.22354 0.92171 1.00000
  O10 O 0.22354 0.77646 0.07829 1.00000
  O11 O 0.69604 0.30396 0.25000 1.00000
  O12 O 0.30396 0.69604 0.75000 1.00000
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