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MgNiF4

Alexandria ALEX

Alex-ID: agm005249141 · Space group: I4/mcm (#140)

Basic Information

Formula
MgNiF4
Alex-ID
agm005249141
Elements
3
Sites
12
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
128.58
ų
Cell a
6.1678
Å
Cell b
6.1678
Å
Cell c
6.1678
Å
α angle
131.58
°
β angle
131.58
°
γ angle
70.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgNiF4
Mg
2.00 · 16.7%
Ni
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1607
eV/atom
Formation energy
-2.8297
eV/atom
Corrected total energy
-60.0778
eV
Raw total energy
-55.7498
eV

Electronic Structure

Indirect band gap
4.2099
eV
Direct band gap
4.4095
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC4_7_spg141

Decomposition

MgNiF4

Computed at

2023-04-21 14:11:23.376217

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: agm005249141).

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 agm005249141
data_agm005249141
_cell_length_a     6.16782
_cell_length_b     6.16782
_cell_length_c     6.16782
_cell_angle_alpha  131.58050
_cell_angle_beta   131.58050
_cell_angle_gamma  70.89240
_cell_volume       128.57768
_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 0.25000 0.25000 0.00000 1.00000
  Mg2 Mg 0.75000 0.75000 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  F1 F 0.92444 0.83734 0.50000 1.00000
  F2 F 0.66266 0.57556 0.50000 1.00000
  F3 F 0.07556 0.16266 0.50000 1.00000
  F4 F 0.16266 0.66266 0.08709 1.00000
  F5 F 0.33734 0.42444 0.50000 1.00000
  F6 F 0.42444 0.92444 0.08709 1.00000
  F7 F 0.83734 0.33734 0.91291 1.00000
  F8 F 0.57556 0.07556 0.91291 1.00000
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