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NaMnH2OF5

Alexandria ALEX

Alex-ID: agm006339356 · Space group: C2 (#5)

Basic Information

Formula
NaMnH2OF5
Alex-ID
agm006339356
Elements
5
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
247.65
ų
Cell a
5.9983
Å
Cell b
5.9983
Å
Cell c
7.5198
Å
α angle
81.49
°
β angle
98.51
°
γ angle
111.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMnH2OF5
Na
2.00 · 10.0%
Mn
2.00 · 10.0%
H
4.00 · 20.0%
O
2.00 · 10.0%
F
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0708
eV/atom
Formation energy
-2.3133
eV/atom
Corrected total energy
-104.3235
eV
Raw total energy
-99.5572
eV

Electronic Structure

Indirect band gap
2.4638
eV
Direct band gap
2.5011
eV
DOS at Fermi level
0.0000
Total magnetisation
5.8637
μB

Additional Information

Prototype ID

ABCD2E5_45_spg5

Decomposition

NaMnF4 H3OF HOF

Computed at

2025-02-07 04:38:02

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: agm006339356).

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 agm006339356
data_agm006339356
_cell_length_a     5.99826
_cell_length_b     5.99826
_cell_length_c     7.51982
_cell_angle_alpha  81.49277
_cell_angle_beta   98.50723
_cell_angle_gamma  111.50837
_cell_volume       247.65257
_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 0.73317 0.30155 0.75552 1.00000
  Na2 Na 0.30155 0.73317 0.24448 1.00000
  Mn1 Mn 0.77761 0.77761 0.00000 1.00000
  Mn2 Mn 0.21593 0.21593 0.50000 1.00000
  H1 H 0.88702 0.81570 0.40405 1.00000
  H2 H 0.81570 0.88702 0.59595 1.00000
  H3 H 0.18204 0.11302 0.90422 1.00000
  H4 H 0.11302 0.18204 0.09578 1.00000
  O1 O 0.92810 0.92810 0.50000 1.00000
  O2 O 0.06935 0.06935 0.00000 1.00000
  F1 F 0.94748 0.62318 0.91530 1.00000
  F2 F 0.88551 0.69069 0.23543 1.00000
  F3 F 0.36881 0.04600 0.41475 1.00000
  F4 F 0.48664 0.48664 0.50000 1.00000
  F5 F 0.69069 0.88551 0.76457 1.00000
  F6 F 0.31723 0.12575 0.73594 1.00000
  F7 F 0.51189 0.51189 0.00000 1.00000
  F8 F 0.62318 0.94748 0.08470 1.00000
  F9 F 0.12575 0.31723 0.26406 1.00000
  F10 F 0.04600 0.36881 0.58525 1.00000
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