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Mg(NiO2)2

Alexandria ALEX

Alex-ID: agm005278964 · Space group: Cmcm (#63)

Basic Information

Formula
Mg(NiO2)2
Alex-ID
agm005278964
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
129.54
ų
Cell a
4.9814
Å
Cell b
4.9814
Å
Cell c
9.3584
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(NiO2)2
Mg
2.00 · 14.3%
Ni
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1010
eV/atom
Formation energy
-1.3546
eV/atom
Corrected total energy
-84.9548
eV
Raw total energy
-70.6805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0213
eV
DOS at Fermi level
2.4991
Total magnetisation
3.9907
μB

Additional Information

Prototype ID

AB2C4_20_spg63

Decomposition

NiO8 MgNi2O3 MgNiO2

Computed at

2023-05-06 18:56:05.646066

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: agm005278964).

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 agm005278964
data_agm005278964
_cell_length_a     4.98142
_cell_length_b     4.98142
_cell_length_c     9.35837
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.09422
_cell_volume       129.54122
_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 0.60716 0.39284 0.25000 1.00000
  Mg2 Mg 0.39284 0.60716 0.75000 1.00000
  Ni1 Ni 0.13464 0.86536 0.56982 1.00000
  Ni2 Ni 0.86536 0.13464 0.43018 1.00000
  Ni3 Ni 0.13464 0.86536 0.93018 1.00000
  Ni4 Ni 0.86536 0.13464 0.06982 1.00000
  O1 O 0.77558 0.22442 0.88580 1.00000
  O2 O 0.22442 0.77558 0.11420 1.00000
  O3 O 0.22442 0.77558 0.38580 1.00000
  O4 O 0.77558 0.22442 0.61420 1.00000
  O5 O 0.04266 0.95734 0.75000 1.00000
  O6 O 0.95734 0.04266 0.25000 1.00000
  O7 O 0.50000 0.50000 0.50000 1.00000
  O8 O 0.50000 0.50000 0.00000 1.00000
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