Navigation

HEAS Data Platform · Materials Science Database

Na3MnF6

Alexandria ALEX

Alex-ID: agm006016591 · Space group: R3 (#146)

Basic Information

Formula
Na3MnF6
Alex-ID
agm006016591
Elements
3
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
136.13
ų
Cell a
5.6522
Å
Cell b
5.6522
Å
Cell c
5.9041
Å
α angle
61.40
°
β angle
61.40
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3MnF6
Na
3.00 · 30.0%
Mn
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0470
eV/atom
Formation energy
-2.9057
eV/atom
Corrected total energy
-50.7068
eV
Raw total energy
-49.0259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8092
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB3C6_7_spg12

Decomposition

Na2MnF5 NaF

Computed at

2023-09-15 01:35:34

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: agm006016591).

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 agm006016591
data_agm006016591
_cell_length_a     5.65223
_cell_length_b     5.65223
_cell_length_c     5.90405
_cell_angle_alpha  61.40124
_cell_angle_beta   61.40123
_cell_angle_gamma  60.00000
_cell_volume       136.13034
_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 0.35275 0.35275 0.94174 1.00000
  Na2 Na 0.63221 0.63221 0.10337 1.00000
  Na3 Na 0.13990 0.13990 0.58031 1.00000
  Mn1 Mn 0.84419 0.84419 0.46744 1.00000
  F1 F 0.96185 0.59944 0.25300 1.00000
  F2 F 0.18570 0.96185 0.25300 1.00000
  F3 F 0.59944 0.18570 0.25300 1.00000
  F4 F 0.04998 0.49931 0.71604 1.00000
  F5 F 0.73467 0.04998 0.71604 1.00000
  F6 F 0.49931 0.73467 0.71604 1.00000
Get direct link