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Np3ScN4

Alexandria ALEX

Alex-ID: agm006088073 · Space group: P2/c (#13)

Basic Information

Formula
Np3ScN4
Alex-ID
agm006088073
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
219.78
ų
Cell a
5.8421
Å
Cell b
5.8939
Å
Cell c
6.7778
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3ScN4
Np
6.00 · 37.5%
Sc
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-1.4638
eV/atom
Corrected total energy
-177.3488
eV
Raw total energy
-177.3488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
25.6983
Total magnetisation
18.7303
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

ScN NpN

Computed at

2023-10-02 04:13:47.660328

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: agm006088073).

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 agm006088073
data_agm006088073
_cell_length_a     5.84213
_cell_length_b     5.89393
_cell_length_c     6.77784
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.65472
_cell_volume       219.78451
_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
  Np1 Np 0.75000 0.00000 0.37285 1.00000
  Np2 Np 0.25000 0.00000 0.62715 1.00000
  Np3 Np 0.75000 0.50000 0.62661 1.00000
  Np4 Np 0.75000 0.50000 0.12232 1.00000
  Np5 Np 0.25000 0.50000 0.37339 1.00000
  Np6 Np 0.25000 0.50000 0.87768 1.00000
  Sc1 Sc 0.75000 0.00000 0.87872 1.00000
  Sc2 Sc 0.25000 0.00000 0.12128 1.00000
  N1 N 0.99366 0.24092 0.63414 1.00000
  N2 N 0.49824 0.23987 0.87962 1.00000
  N3 N 0.49366 0.24092 0.36586 1.00000
  N4 N 0.99824 0.23987 0.12038 1.00000
  N5 N 0.00176 0.76013 0.87962 1.00000
  N6 N 0.50634 0.75908 0.63414 1.00000
  N7 N 0.50176 0.76013 0.12038 1.00000
  N8 N 0.00634 0.75908 0.36586 1.00000
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