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HEAS Data Platform · Materials Science Database

Na2Mg2P3NO9

Alexandria ALEX

Alex-ID: agm005248055 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
Na2Mg2P3NO9
Alex-ID
agm005248055
Elements
5
Sites
68
Space group
P2_13 (#198)
Crystal system
cubic
Volume
819.75
ų
Cell a
9.3590
Å
Cell b
9.3590
Å
Cell c
9.3590
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Mg2P3NO9
Na
8.00 · 11.8%
Mg
8.00 · 11.8%
P
12.00 · 17.6%
N
4.00 · 5.9%
O
36.00 · 52.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.6913
eV/atom
Corrected total energy
-481.5398
eV
Raw total energy
-456.2574
eV

Electronic Structure

Indirect band gap
5.0818
eV
Direct band gap
5.0818
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D3E9_2_spg198

Decomposition

Na2Mg2P3NO9

Computed at

2023-03-29 21:14:48.160642

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: agm005248055).

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 agm005248055
data_agm005248055
_cell_length_a     9.35897
_cell_length_b     9.35897
_cell_length_c     9.35897
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       819.75456
_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 0.46074 0.96074 0.53926 1.00000
  Na2 Na 0.96074 0.53926 0.46074 1.00000
  Na3 Na 0.53926 0.46074 0.96074 1.00000
  Na4 Na 0.03926 0.03926 0.03926 1.00000
  Na5 Na 0.70337 0.20337 0.29663 1.00000
  Na6 Na 0.20337 0.29663 0.70337 1.00000
  Na7 Na 0.29663 0.70337 0.20337 1.00000
  Na8 Na 0.79663 0.79663 0.79663 1.00000
  Mg1 Mg 0.92231 0.42231 0.07769 1.00000
  Mg2 Mg 0.42231 0.07769 0.92231 1.00000
  Mg3 Mg 0.07769 0.92231 0.42231 1.00000
  Mg4 Mg 0.57769 0.57769 0.57769 1.00000
  Mg5 Mg 0.10139 0.60139 0.89861 1.00000
  Mg6 Mg 0.60139 0.89861 0.10139 1.00000
  Mg7 Mg 0.89861 0.10139 0.60139 1.00000
  Mg8 Mg 0.39861 0.39861 0.39861 1.00000
  P1 P 0.23929 0.65849 0.59197 1.00000
  P2 P 0.40803 0.73929 0.84151 1.00000
  P3 P 0.15849 0.90803 0.76071 1.00000
  P4 P 0.73929 0.84151 0.40803 1.00000
  P5 P 0.90803 0.76071 0.15849 1.00000
  P6 P 0.65849 0.59197 0.23929 1.00000
  P7 P 0.76071 0.15849 0.90803 1.00000
  P8 P 0.59197 0.23929 0.65849 1.00000
  P9 P 0.84151 0.40803 0.73929 1.00000
  P10 P 0.26071 0.34151 0.09197 1.00000
  P11 P 0.09197 0.26071 0.34151 1.00000
  P12 P 0.34151 0.09197 0.26071 1.00000
  N1 N 0.30024 0.80024 0.69976 1.00000
  N2 N 0.80024 0.69976 0.30024 1.00000
  N3 N 0.69976 0.30024 0.80024 1.00000
  N4 N 0.19976 0.19976 0.19976 1.00000
  O1 O 0.63091 0.77831 0.51297 1.00000
  O2 O 0.48703 0.13091 0.72169 1.00000
  O3 O 0.27831 0.98703 0.36909 1.00000
  O4 O 0.13091 0.72169 0.48703 1.00000
  O5 O 0.98703 0.36909 0.27831 1.00000
  O6 O 0.77831 0.51297 0.63091 1.00000
  O7 O 0.36909 0.27831 0.98703 1.00000
  O8 O 0.51297 0.63091 0.77831 1.00000
  O9 O 0.72169 0.48703 0.13091 1.00000
  O10 O 0.86909 0.22169 0.01297 1.00000
  O11 O 0.01297 0.86909 0.22169 1.00000
  O12 O 0.22169 0.01297 0.86909 1.00000
  O13 O 0.36699 0.60016 0.50701 1.00000
  O14 O 0.49299 0.86699 0.89984 1.00000
  O15 O 0.10016 0.99299 0.63301 1.00000
  O16 O 0.86699 0.89984 0.49299 1.00000
  O17 O 0.99299 0.63301 0.10016 1.00000
  O18 O 0.60016 0.50701 0.36699 1.00000
  O19 O 0.63301 0.10016 0.99299 1.00000
  O20 O 0.50701 0.36699 0.60016 1.00000
  O21 O 0.89984 0.49299 0.86699 1.00000
  O22 O 0.13301 0.39984 0.00701 1.00000
  O23 O 0.00701 0.13301 0.39984 1.00000
  O24 O 0.39984 0.00701 0.13301 1.00000
  O25 O 0.17299 0.54911 0.69451 1.00000
  O26 O 0.30549 0.67299 0.95089 1.00000
  O27 O 0.04911 0.80549 0.82701 1.00000
  O28 O 0.67299 0.95089 0.30549 1.00000
  O29 O 0.80549 0.82701 0.04911 1.00000
  O30 O 0.54911 0.69451 0.17299 1.00000
  O31 O 0.82701 0.04911 0.80549 1.00000
  O32 O 0.69451 0.17299 0.54911 1.00000
  O33 O 0.95089 0.30549 0.67299 1.00000
  O34 O 0.32701 0.45089 0.19451 1.00000
  O35 O 0.19451 0.32701 0.45089 1.00000
  O36 O 0.45089 0.19451 0.32701 1.00000
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