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MgPNO5

Alexandria ALEX

Alex-ID: agm005236304 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
MgPNO5
Alex-ID
agm005236304
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
209.93
ų
Cell a
5.1597
Å
Cell b
5.8604
Å
Cell c
6.9426
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgPNO5
Mg
2.00 · 12.5%
P
2.00 · 12.5%
N
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1353
eV/atom
Formation energy
-2.1495
eV/atom
Corrected total energy
-113.8885
eV
Raw total energy
-106.8656
eV

Electronic Structure

Indirect band gap
2.4141
eV
Direct band gap
2.4345
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_155_spg31

Decomposition

Mg2P2O7 N2O NO2

Computed at

2023-05-07 08:04:20.335633

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: agm005236304).

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 agm005236304
data_agm005236304
_cell_length_a     5.15966
_cell_length_b     5.86037
_cell_length_c     6.94257
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       209.92584
_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
  Mg1 Mg 0.59753 0.00000 0.97993 1.00000
  Mg2 Mg 0.09753 0.50000 0.02007 1.00000
  P1 P 0.55768 0.50000 0.79152 1.00000
  P2 P 0.05768 0.00000 0.20848 1.00000
  N1 N 0.80750 0.00000 0.54846 1.00000
  N2 N 0.30750 0.50000 0.45154 1.00000
  O1 O 0.84761 0.50000 0.80735 1.00000
  O2 O 0.34761 0.00000 0.19265 1.00000
  O3 O 0.54496 0.50000 0.54740 1.00000
  O4 O 0.04496 0.00000 0.45260 1.00000
  O5 O 0.41359 0.70987 0.86987 1.00000
  O6 O 0.41359 0.29013 0.86987 1.00000
  O7 O 0.91359 0.79013 0.13013 1.00000
  O8 O 0.91359 0.20987 0.13013 1.00000
  O9 O 0.84954 0.00000 0.71975 1.00000
  O10 O 0.34954 0.50000 0.28025 1.00000
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