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MnPNO5

Alexandria ALEX

Alex-ID: agm005273630 · Space group: Pmn2_1 (#31)

Basic Information

Formula
MnPNO5
Alex-ID
agm005273630
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
265.37
ų
Cell a
5.3506
Å
Cell b
5.6767
Å
Cell c
8.7370
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnPNO5
Mn
2.00 · 12.5%
P
2.00 · 12.5%
N
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1131
eV/atom
Formation energy
-1.8933
eV/atom
Corrected total energy
-124.9389
eV
Raw total energy
-114.5543
eV

Electronic Structure

Indirect band gap
1.1225
eV
Direct band gap
1.1225
eV
DOS at Fermi level
-0.0095
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD5_321_spg31

Decomposition

N2O Mn2P2O7 NO2

Computed at

2023-05-07 09:56:06.177127

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: agm005273630).

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 agm005273630
data_agm005273630
_cell_length_a     5.35059
_cell_length_b     5.67666
_cell_length_c     8.73701
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.37313
_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 0.44102 0.00000 0.49379 1.00000
  Mn2 Mn 0.94102 0.50000 0.50621 1.00000
  P1 P 0.98658 0.00000 0.31310 1.00000
  P2 P 0.48658 0.50000 0.68690 1.00000
  N1 N 0.32278 0.00000 0.07314 1.00000
  N2 N 0.82278 0.50000 0.92686 1.00000
  O1 O 0.70469 0.00000 0.32414 1.00000
  O2 O 0.20469 0.50000 0.67586 1.00000
  O3 O 0.03358 0.00000 0.13006 1.00000
  O4 O 0.53358 0.50000 0.86994 1.00000
  O5 O 0.32548 0.00000 0.94076 1.00000
  O6 O 0.82548 0.50000 0.05924 1.00000
  O7 O 0.11793 0.21607 0.38779 1.00000
  O8 O 0.61793 0.28393 0.61221 1.00000
  O9 O 0.61793 0.71607 0.61221 1.00000
  O10 O 0.11793 0.78393 0.38779 1.00000
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