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Na2MnZnF6

Alexandria ALEX

Alex-ID: agm059772945 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Na2MnZnF6
Alex-ID
agm059772945
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
131.38
ų
Cell a
5.8048
Å
Cell b
5.8048
Å
Cell c
5.8048
Å
α angle
57.82
°
β angle
57.82
°
γ angle
57.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2MnZnF6
Na
2.00 · 20.0%
Mn
1.00 · 10.0%
Zn
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-2.8824
eV/atom
Corrected total energy
-50.4329
eV
Raw total energy
-48.7520
eV

Electronic Structure

Indirect band gap
3.0242
eV
Direct band gap
3.0242
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Na2MnZnF6

Computed at

2024-12-10 18:47:28

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: agm059772945).

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 agm059772945
data_agm059772945
_cell_length_a     5.80484
_cell_length_b     5.80484
_cell_length_c     5.80484
_cell_angle_alpha  57.81806
_cell_angle_beta   57.81806
_cell_angle_gamma  57.81806
_cell_volume       131.38105
_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
  Na1 Na 0.53370 0.53370 0.53370 1.00000
  Na2 Na 0.03404 0.03404 0.03404 1.00000
  Mn1 Mn 0.31587 0.31587 0.31587 1.00000
  Zn1 Zn 0.81675 0.81675 0.81675 1.00000
  F1 F 0.95725 0.59607 0.17289 1.00000
  F2 F 0.59607 0.17289 0.95725 1.00000
  F3 F 0.17289 0.95725 0.59607 1.00000
  F4 F 0.08530 0.46781 0.68014 1.00000
  F5 F 0.46781 0.68014 0.08530 1.00000
  F6 F 0.68014 0.08530 0.46781 1.00000
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