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Nd2NpN3

Alexandria ALEX

Alex-ID: agm019928697 · Space group: C2/c (#15)

Basic Information

Formula
Nd2NpN3
Alex-ID
agm019928697
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
193.54
ų
Cell a
6.1947
Å
Cell b
6.1947
Å
Cell c
6.1628
Å
α angle
80.41
°
β angle
99.59
°
γ angle
60.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2NpN3
Nd
4.00 · 33.3%
Np
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
-1.4726
eV/atom
Corrected total energy
-110.3565
eV
Raw total energy
-110.3565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
15.3772
Total magnetisation
6.2705
μB

Additional Information

Prototype ID

AB2C3_696_spg15

Decomposition

NdNpN2 Nd5NpN6

Computed at

2025-04-15 07:26:52

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: agm019928697).

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 agm019928697
data_agm019928697
_cell_length_a     6.19468
_cell_length_b     6.19468
_cell_length_c     6.16284
_cell_angle_alpha  80.40878
_cell_angle_beta   99.59122
_cell_angle_gamma  60.19137
_cell_volume       193.54389
_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
  Nd1 Nd 0.91588 0.91588 0.75000 1.00000
  Nd2 Nd 0.24898 0.24898 0.75000 1.00000
  Nd3 Nd 0.08412 0.08412 0.25000 1.00000
  Nd4 Nd 0.75102 0.75102 0.25000 1.00000
  Np1 Np 0.58401 0.58401 0.75000 1.00000
  Np2 Np 0.41599 0.41599 0.25000 1.00000
  N1 N 0.21015 0.64297 0.49864 1.00000
  N2 N 0.35703 0.78985 0.99864 1.00000
  N3 N 0.50000 0.00000 0.50000 1.00000
  N4 N 0.78985 0.35703 0.50136 1.00000
  N5 N 0.00000 0.50000 0.00000 1.00000
  N6 N 0.64297 0.21015 0.00136 1.00000
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