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MgNi7O8

Alexandria ALEX

Alex-ID: agm021608770 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
MgNi7O8
Alex-ID
agm021608770
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
151.08
ų
Cell a
5.9749
Å
Cell b
5.9749
Å
Cell c
4.2320
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgNi7O8
Mg
1.00 · 6.3%
Ni
7.00 · 43.8%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-1.1578
eV/atom
Corrected total energy
-100.2722
eV
Raw total energy
-79.5058
eV

Electronic Structure

Indirect band gap
2.3884
eV
Direct band gap
2.5090
eV
DOS at Fermi level
0.0000
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

AB7C8_17_spg123

Decomposition

MgNi9O10 MgNi5O6

Computed at

2024-09-13 12:54:50.323027

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: agm021608770).

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 agm021608770
data_agm021608770
_cell_length_a     5.97494
_cell_length_b     5.97494
_cell_length_c     4.23196
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       151.08065
_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 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.25043 0.25043 0.50000 1.00000
  Ni3 Ni 0.74957 0.74957 0.50000 1.00000
  Ni4 Ni 0.74957 0.25043 0.50000 1.00000
  Ni5 Ni 0.25043 0.74957 0.50000 1.00000
  Ni6 Ni 0.00000 0.50000 0.00000 1.00000
  Ni7 Ni 0.50000 0.00000 0.00000 1.00000
  O1 O 0.75024 0.24976 0.00000 1.00000
  O2 O 0.24976 0.75024 0.00000 1.00000
  O3 O 0.00000 0.50000 0.50000 1.00000
  O4 O 0.50000 0.00000 0.50000 1.00000
  O5 O 0.00000 0.00000 0.50000 1.00000
  O6 O 0.50000 0.50000 0.50000 1.00000
  O7 O 0.24976 0.24976 0.00000 1.00000
  O8 O 0.75024 0.75024 0.00000 1.00000
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