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Na4MnP2O7F2

Alexandria ALEX

Alex-ID: agm010765951 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Na4MnP2O7F2
Alex-ID
agm010765951
Elements
5
Sites
32
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
445.85
ų
Cell a
9.3333
Å
Cell b
9.3333
Å
Cell c
9.3333
Å
α angle
134.00
°
β angle
128.87
°
γ angle
71.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4MnP2O7F2
Na
8.00 · 25.0%
Mn
2.00 · 6.3%
P
4.00 · 12.5%
O
14.00 · 43.8%
F
4.00 · 12.5%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-2.6941
eV/atom
Corrected total energy
-211.8392
eV
Raw total energy
-198.6454
eV

Electronic Structure

Indirect band gap
3.2838
eV
Direct band gap
3.2905
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C2D4E7_1_spg74

Decomposition

Na2MnPO4F NaPO3 NaF

Computed at

2025-01-21 16:15:10

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: agm010765951).

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 agm010765951
data_agm010765951
_cell_length_a     9.33335
_cell_length_b     9.33335
_cell_length_c     9.33335
_cell_angle_alpha  134.00090
_cell_angle_beta   128.87166
_cell_angle_gamma  71.20109
_cell_volume       445.84780
_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 0.23532 0.73532 0.00000 1.00000
  Na2 Na 0.23532 0.23532 0.50000 1.00000
  Na3 Na 0.76468 0.26468 0.00000 1.00000
  Na4 Na 0.76468 0.76468 0.50000 1.00000
  Na5 Na 0.80963 0.86269 0.94694 1.00000
  Na6 Na 0.41575 0.36269 0.05306 1.00000
  Na7 Na 0.19037 0.13731 0.05306 1.00000
  Na8 Na 0.58425 0.63731 0.94694 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  P1 P 0.61835 0.15110 0.46725 1.00000
  P2 P 0.18384 0.65110 0.53275 1.00000
  P3 P 0.38165 0.84890 0.53275 1.00000
  P4 P 0.81616 0.34890 0.46725 1.00000
  O1 O 0.62819 0.25000 0.37819 1.00000
  O2 O 0.37181 0.75000 0.62181 1.00000
  O3 O 0.73535 0.41309 0.32226 1.00000
  O4 O 0.59083 0.91309 0.67774 1.00000
  O5 O 0.26465 0.58691 0.67774 1.00000
  O6 O 0.40917 0.08691 0.32226 1.00000
  O7 O 0.71937 0.97061 0.39858 1.00000
  O8 O 0.07202 0.82079 0.60142 1.00000
  O9 O 0.07202 0.47061 0.25123 1.00000
  O10 O 0.71937 0.32079 0.74877 1.00000
  O11 O 0.28063 0.02939 0.60142 1.00000
  O12 O 0.92798 0.17921 0.39858 1.00000
  O13 O 0.92798 0.52939 0.74877 1.00000
  O14 O 0.28063 0.67921 0.25123 1.00000
  F1 F 0.13141 0.25000 0.88141 1.00000
  F2 F 0.86859 0.75000 0.11859 1.00000
  F3 F 0.00000 0.00000 0.00000 1.00000
  F4 F 0.50000 0.50000 0.00000 1.00000
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