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MnZn3F6

Alexandria ALEX

Alex-ID: agm005268445 · Space group: P2/m (#10)

Basic Information

Formula
MnZn3F6
Alex-ID
agm005268445
Elements
3
Sites
10
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
156.35
ų
Cell a
5.2135
Å
Cell b
6.1877
Å
Cell c
8.0289
Å
α angle
89.34
°
β angle
37.14
°
γ angle
89.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnZn3F6
Mn
1.00 · 10.0%
Zn
3.00 · 30.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2872
eV/atom
Formation energy
-2.1765
eV/atom
Corrected total energy
-43.2930
eV
Raw total energy
-41.6121
eV

Electronic Structure

Indirect band gap
1.2598
eV
Direct band gap
1.5580
eV
DOS at Fermi level
-0.0018
Total magnetisation
4.9638
μB

Additional Information

Prototype ID

AB3C6_851_spg10

Decomposition

ZnF2 Zn MnF2

Computed at

2023-04-21 07:45:32.332282

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: agm005268445).

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 agm005268445
data_agm005268445
_cell_length_a     5.21349
_cell_length_b     6.18772
_cell_length_c     8.02887
_cell_angle_alpha  89.33948
_cell_angle_beta   37.13543
_cell_angle_gamma  89.73565
_cell_volume       156.34840
_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
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Zn3 Zn 0.00000 0.50000 0.00000 1.00000
  F1 F 0.55263 0.74224 0.24974 1.00000
  F2 F 0.44737 0.25776 0.75026 1.00000
  F3 F 0.05014 0.00314 0.24132 1.00000
  F4 F 0.94986 0.99686 0.75868 1.00000
  F5 F 0.54374 0.24981 0.25004 1.00000
  F6 F 0.45626 0.75019 0.74996 1.00000
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