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MgNp(PN3)2

Alexandria ALEX

Alex-ID: agm004980656 · Space group: C2/c (#15)

Basic Information

Formula
MgNp(PN3)2
Alex-ID
agm004980656
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
223.84
ų
Cell a
5.1473
Å
Cell b
6.7212
Å
Cell c
6.7212
Å
α angle
85.25
°
β angle
79.03
°
γ angle
79.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgNp(PN3)2
Mg
2.00 · 10.0%
Np
2.00 · 10.0%
P
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0768
eV/atom
Formation energy
-0.8823
eV/atom
Corrected total energy
-163.7862
eV
Raw total energy
-163.7862
eV

Electronic Structure

Indirect band gap
0.1144
eV
Direct band gap
0.1842
eV
DOS at Fermi level
7.9341
Total magnetisation
2.0001
μB

Additional Information

Prototype ID

ABC2D6_262_spg15

Decomposition

NpPN3 Mg2PN3 N2 P3N5

Computed at

2022-07-28 00:16:52.639651

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: agm004980656).

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 agm004980656
data_agm004980656
_cell_length_a     5.14735
_cell_length_b     6.72118
_cell_length_c     6.72118
_cell_angle_alpha  85.24590
_cell_angle_beta   79.02530
_cell_angle_gamma  79.02530
_cell_volume       223.83770
_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 0.25000 0.91359 0.08641 1.00000
  Mg2 Mg 0.75000 0.08641 0.91359 1.00000
  Np1 Np 0.25000 0.29188 0.70812 1.00000
  Np2 Np 0.75000 0.70812 0.29188 1.00000
  P1 P 0.23242 0.79563 0.62478 1.00000
  P2 P 0.26758 0.37522 0.20437 1.00000
  P3 P 0.76758 0.20437 0.37522 1.00000
  P4 P 0.73242 0.62478 0.79563 1.00000
  N1 N 0.15139 0.98249 0.77332 1.00000
  N2 N 0.34861 0.22668 0.01751 1.00000
  N3 N 0.84861 0.01751 0.22668 1.00000
  N4 N 0.65139 0.77332 0.98249 1.00000
  N5 N 0.37402 0.85043 0.39120 1.00000
  N6 N 0.12598 0.60880 0.14957 1.00000
  N7 N 0.62598 0.14957 0.60880 1.00000
  N8 N 0.87402 0.39120 0.85043 1.00000
  N9 N 0.96530 0.69679 0.60605 1.00000
  N10 N 0.53470 0.39395 0.30321 1.00000
  N11 N 0.03470 0.30321 0.39395 1.00000
  N12 N 0.46530 0.60605 0.69679 1.00000
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