Navigation

HEAS Data Platform · Materials Science Database

NaMnAlF6

Alexandria ALEX

Alex-ID: agm029318897 · Space group: P312 (#149)

Basic Information

Formula
NaMnAlF6
Alex-ID
agm029318897
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
119.57
ų
Cell a
5.3244
Å
Cell b
5.3244
Å
Cell c
4.8704
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMnAlF6
Na
1.00 · 11.1%
Mn
1.00 · 11.1%
Al
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
-3.4084
eV/atom
Corrected total energy
-53.4335
eV
Raw total energy
-51.7526
eV

Electronic Structure

Indirect band gap
4.4040
eV
Direct band gap
4.4762
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABCD6_166_spg1

Decomposition

NaMnAlF6

Computed at

2025-02-27 05:24:21

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: agm029318897).

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 agm029318897
data_agm029318897
_cell_length_a     5.32440
_cell_length_b     5.32440
_cell_length_c     4.87043
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       119.57469
_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 0.33333 0.66667 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.66667 0.33333 0.50000 1.00000
  F1 F 0.37568 0.05245 0.28817 1.00000
  F2 F 0.67677 0.05245 0.71183 1.00000
  F3 F 0.94755 0.62432 0.71183 1.00000
  F4 F 0.37568 0.32323 0.71183 1.00000
  F5 F 0.67677 0.62432 0.28817 1.00000
  F6 F 0.94755 0.32323 0.28817 1.00000
Get direct link