MgFe7(Ni3O8)2

Alexandria ALEX

Alex-ID: agm005253286 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

MgFe7(Ni3O8)2

Alex-ID

agm005253286

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

307.79

Å³

Cell a

6.0183

Cell b

6.0183

Cell c

10.3126

α angle

74.55

β angle

74.55

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MgFe7(Ni3O8)2

1.00 · 3.3%

7.00 · 23.3%

6.00 · 20.0%

16.00 · 53.3%

Energy & Stability

Energy above hull

0.2248

eV/atom

Formation energy

-1.3141

eV/atom

Corrected total energy

-214.2924

Raw total energy

-170.9408

Electronic Structure

Indirect band gap

1.3242

Direct band gap

1.3259

DOS at Fermi level

-0.0021

Total magnetisation

32.0022

μB

Additional Information

Prototype ID

AB6C7D16_8_spg12

Decomposition

MgNi2O3 MgNi5O6 Fe2O3 Ni

Computed at

2023-05-15 00:15:57.149123

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: agm005253286).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005253286
data_agm005253286
_cell_length_a     6.01826
_cell_length_b     6.01826
_cell_length_c     10.31256
_cell_angle_alpha  74.55396
_cell_angle_beta   74.55396
_cell_angle_gamma  59.99766
_cell_volume       307.79053
_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 0.45417 0.45417 0.71238 1.00000
  Fe1 Fe 0.70369 0.70369 0.93957 1.00000
  Fe2 Fe 0.95186 0.95186 0.17608 1.00000
  Fe3 Fe 0.95750 0.46011 0.68915 1.00000
  Fe4 Fe 0.46011 0.95750 0.68915 1.00000
  Fe5 Fe 0.19989 0.19989 0.94136 1.00000
  Fe6 Fe 0.94779 0.45039 0.19525 1.00000
  Fe7 Fe 0.45039 0.94779 0.19525 1.00000
  Ni1 Ni 0.95523 0.95523 0.70802 1.00000
  Ni2 Ni 0.70065 0.70065 0.44654 1.00000
  Ni3 Ni 0.69940 0.20061 0.44730 1.00000
  Ni4 Ni 0.20061 0.69940 0.44730 1.00000
  Ni5 Ni 0.19919 0.19919 0.44831 1.00000
  Ni6 Ni 0.44982 0.44982 0.18205 1.00000
  O1 O 0.60875 0.60875 0.78973 1.00000
  O2 O 0.82695 0.82695 0.56852 1.00000
  O3 O 0.83022 0.33276 0.57148 1.00000
  O4 O 0.33276 0.83022 0.57148 1.00000
  O5 O 0.57749 0.07013 0.80234 1.00000
  O6 O 0.07013 0.57749 0.80234 1.00000
  O7 O 0.32754 0.32754 0.57102 1.00000
  O8 O 0.10784 0.10784 0.78864 1.00000
  O9 O 0.80369 0.80369 0.08918 1.00000
  O10 O 0.57218 0.57218 0.32535 1.00000
  O11 O 0.82058 0.34284 0.07822 1.00000
  O12 O 0.34284 0.82058 0.07822 1.00000
  O13 O 0.56558 0.07384 0.32435 1.00000
  O14 O 0.07384 0.56558 0.32435 1.00000
  O15 O 0.07020 0.07020 0.32426 1.00000
  O16 O 0.30161 0.30161 0.09156 1.00000

Get direct link