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Mg(Ni3O4)2

Alexandria ALEX

Alex-ID: agm006010132 · Space group: P-3 (#147)

Basic Information

Formula
Mg(Ni3O4)2
Alex-ID
agm006010132
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
149.44
ų
Cell a
3.0232
Å
Cell b
7.5549
Å
Cell c
7.5549
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(Ni3O4)2
Mg
1.00 · 6.7%
Ni
6.00 · 40.0%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2760
eV/atom
Formation energy
-0.8732
eV/atom
Corrected total energy
-89.0615
eV
Raw total energy
-70.4592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8898
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB6C8_81_spg147

Decomposition

NiO8 MgNi9O10 MgNi5O6

Computed at

2023-08-31 10:03:51.873649

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: agm006010132).

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 agm006010132
data_agm006010132
_cell_length_a     3.02321
_cell_length_b     7.55488
_cell_length_c     7.55488
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       149.43588
_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 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.75603 0.68354 0.13895 1.00000
  Ni2 Ni 0.75603 0.86105 0.54460 1.00000
  Ni3 Ni 0.75603 0.45540 0.31646 1.00000
  Ni4 Ni 0.24397 0.31646 0.86105 1.00000
  Ni5 Ni 0.24397 0.13895 0.45540 1.00000
  Ni6 Ni 0.24397 0.54460 0.68354 1.00000
  O1 O 0.74069 0.97878 0.28737 1.00000
  O2 O 0.74069 0.71263 0.69141 1.00000
  O3 O 0.74069 0.30859 0.02122 1.00000
  O4 O 0.25931 0.02122 0.71263 1.00000
  O5 O 0.25931 0.28737 0.30859 1.00000
  O6 O 0.25931 0.69141 0.97878 1.00000
  O7 O 0.75857 0.33333 0.66667 1.00000
  O8 O 0.24143 0.66667 0.33333 1.00000
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