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HEAS Data Platform · Materials Science Database

MnPO4F

Alexandria ALEX

Alex-ID: agm005243906 · Space group: P-1 (#2)

Basic Information

Formula
MnPO4F
Alex-ID
agm005243906
Elements
4
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
182.14
ų
Cell a
5.5550
Å
Cell b
4.7463
Å
Cell c
8.4752
Å
α angle
107.38
°
β angle
98.40
°
γ angle
115.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnPO4F
Mn
2.00 · 14.3%
P
2.00 · 14.3%
O
8.00 · 57.1%
F
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1421
eV/atom
Formation energy
-2.2507
eV/atom
Corrected total energy
-103.1757
eV
Raw total energy
-94.1956
eV

Electronic Structure

Indirect band gap
1.4334
eV
Direct band gap
1.4463
eV
DOS at Fermi level
-0.0001
Total magnetisation
7.9691
μB

Additional Information

Prototype ID

ABCD4_994_spg2

Decomposition

MnPO4 Mn(OF)2 MnF3 Mn2P4O13

Computed at

2023-05-06 21:48:49.402642

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: agm005243906).

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 agm005243906
data_agm005243906
_cell_length_a     5.55498
_cell_length_b     4.74629
_cell_length_c     8.47520
_cell_angle_alpha  107.37621
_cell_angle_beta   98.40427
_cell_angle_gamma  115.64019
_cell_volume       182.14247
_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
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  P1 P 0.20607 0.45694 0.80843 1.00000
  P2 P 0.79393 0.54306 0.19157 1.00000
  O1 O 0.01212 0.89866 0.20772 1.00000
  O2 O 0.51463 0.51511 0.91525 1.00000
  O3 O 0.74911 0.52458 0.36016 1.00000
  O4 O 0.81823 0.25237 0.07432 1.00000
  O5 O 0.48537 0.48489 0.08475 1.00000
  O6 O 0.25089 0.47542 0.63984 1.00000
  O7 O 0.18177 0.74763 0.92568 1.00000
  O8 O 0.98788 0.10134 0.79228 1.00000
  F1 F 0.32764 0.64778 0.37313 1.00000
  F2 F 0.67236 0.35222 0.62687 1.00000
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