Navigation

HEAS Data Platform · Materials Science Database

MgZnF4

Alexandria ALEX

Alex-ID: agm005756465 · Space group: Pnc2 (#30)

Basic Information

Formula
MgZnF4
Alex-ID
agm005756465
Elements
3
Sites
12
Space group
Pnc2 (#30)
Crystal system
orthorhombic
Volume
139.28
ų
Cell a
4.7096
Å
Cell b
5.1897
Å
Cell c
5.6985
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZnF4
Mg
2.00 · 16.7%
Zn
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-3.2239
eV/atom
Corrected total energy
-55.7972
eV
Raw total energy
-55.7972
eV

Electronic Structure

Indirect band gap
4.6297
eV
Direct band gap
4.6482
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1059_spg13

Decomposition

ZnF2 MgF2

Computed at

2023-07-28 07:06:12.362428

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: agm005756465).

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 agm005756465
data_agm005756465
_cell_length_a     4.70956
_cell_length_b     5.18966
_cell_length_c     5.69850
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       139.27724
_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 0.50000 0.15641 1.00000
  Mg2 Mg 0.50000 0.50000 0.65641 1.00000
  Zn1 Zn 0.00000 0.00000 0.83800 1.00000
  Zn2 Zn 0.50000 0.00000 0.33800 1.00000
  F1 F 0.22638 0.82672 0.11582 1.00000
  F2 F 0.23212 0.33851 0.88697 1.00000
  F3 F 0.26788 0.33851 0.38697 1.00000
  F4 F 0.27362 0.82672 0.61582 1.00000
  F5 F 0.73212 0.66149 0.38697 1.00000
  F6 F 0.72638 0.17328 0.61582 1.00000
  F7 F 0.77362 0.17328 0.11582 1.00000
  F8 F 0.76788 0.66149 0.88697 1.00000
Get direct link