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SrNp2N4

Alexandria ALEX

Alex-ID: agm038797014 · Space group: Fd-3m (#227)

Basic Information

Formula
SrNp2N4
Alex-ID
agm038797014
Elements
3
Sites
14
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
239.68
ų
Cell a
6.9724
Å
Cell b
6.9724
Å
Cell c
6.9724
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNp2N4
Sr
2.00 · 14.3%
Np
4.00 · 28.6%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3051
eV/atom
Corrected total energy
-137.0327
eV
Raw total energy
-137.0327
eV

Electronic Structure

Indirect band gap
0.0276
eV
Direct band gap
0.0276
eV
DOS at Fermi level
13.7393
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C4_50_spg141

Decomposition

SrNp2N4

Computed at

2024-11-08 01:26:46.069194

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: agm038797014).

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 agm038797014
data_agm038797014
_cell_length_a     6.97243
_cell_length_b     6.97243
_cell_length_c     6.97243
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       239.68361
_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
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.75000 0.75000 0.75000 1.00000
  Np1 Np 0.62500 0.12500 0.12500 1.00000
  Np2 Np 0.12500 0.62500 0.12500 1.00000
  Np3 Np 0.12500 0.12500 0.62500 1.00000
  Np4 Np 0.12500 0.12500 0.12500 1.00000
  N1 N 0.30180 0.89940 0.89940 1.00000
  N2 N 0.94820 0.35060 0.35060 1.00000
  N3 N 0.89940 0.30180 0.89940 1.00000
  N4 N 0.89940 0.89940 0.30180 1.00000
  N5 N 0.89940 0.89940 0.89940 1.00000
  N6 N 0.35060 0.94820 0.35060 1.00000
  N7 N 0.35060 0.35060 0.94820 1.00000
  N8 N 0.35060 0.35060 0.35060 1.00000
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