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NaMn2F8

Alexandria ALEX

Alex-ID: agm005997386 · Space group: C2/m (#12)

Basic Information

Formula
NaMn2F8
Alex-ID
agm005997386
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
152.48
ų
Cell a
4.1006
Å
Cell b
6.2806
Å
Cell c
7.2383
Å
α angle
125.12
°
β angle
90.05
°
γ angle
90.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMn2F8
Na
1.00 · 9.1%
Mn
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1164
eV/atom
Formation energy
-2.6080
eV/atom
Corrected total energy
-59.7110
eV
Raw total energy
-56.3493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
1.4079
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

AB2C8_545_spg12

Decomposition

NaMn2F9 MnF3 Na2MnF6

Computed at

2023-10-16 13:33:47.651458

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: agm005997386).

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 agm005997386
data_agm005997386
_cell_length_a     4.10064
_cell_length_b     6.28065
_cell_length_c     7.23831
_cell_angle_alpha  125.12046
_cell_angle_beta   90.05459
_cell_angle_gamma  90.19974
_cell_volume       152.47951
_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 0.00000 0.00000 0.99999 1.00000
  Mn1 Mn 0.24985 0.24193 0.62106 1.00000
  Mn2 Mn 0.75015 0.75807 0.37892 1.00000
  F1 F 0.24943 0.83756 0.41856 1.00000
  F2 F 0.75057 0.16244 0.58140 1.00000
  F3 F 0.75114 0.78141 0.14141 1.00000
  F4 F 0.24794 0.22054 0.36115 1.00000
  F5 F 0.25587 0.58934 0.79531 1.00000
  F6 F 0.24886 0.21860 0.85858 1.00000
  F7 F 0.75206 0.77945 0.63883 1.00000
  F8 F 0.74413 0.41066 0.20469 1.00000
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