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Mg3Np2N4

Alexandria ALEX

Alex-ID: agm005689873 · Space group: C2/m (#12)

Basic Information

Formula
Mg3Np2N4
Alex-ID
agm005689873
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
114.51
ų
Cell a
3.1882
Å
Cell b
5.3704
Å
Cell c
7.4422
Å
α angle
71.72
°
β angle
77.63
°
γ angle
72.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Np2N4
Mg
3.00 · 33.3%
Np
2.00 · 22.2%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1632
eV/atom
Formation energy
-0.9286
eV/atom
Corrected total energy
-70.8323
eV
Raw total energy
-70.8323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.5008
Total magnetisation
4.6311
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

Mg3NpN4 NpN Mg

Computed at

2023-06-27 19:39:00.298032

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: agm005689873).

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 agm005689873
data_agm005689873
_cell_length_a     3.18823
_cell_length_b     5.37037
_cell_length_c     7.44223
_cell_angle_alpha  71.72199
_cell_angle_beta   77.63154
_cell_angle_gamma  72.73240
_cell_volume       114.50796
_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 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.22551 0.37912 0.16986 1.00000
  Mg3 Mg 0.77449 0.62088 0.83014 1.00000
  Np1 Np 0.57150 0.25541 0.60158 1.00000
  Np2 Np 0.42850 0.74459 0.39842 1.00000
  N1 N 0.81680 0.05906 0.30734 1.00000
  N2 N 0.18320 0.94094 0.69266 1.00000
  N3 N 0.40154 0.30945 0.88746 1.00000
  N4 N 0.59846 0.69055 0.11254 1.00000
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