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Sr4Np3N8

Alexandria ALEX

Alex-ID: agm005706428 · Space group: R-3m (#166)

Basic Information

Formula
Sr4Np3N8
Alex-ID
agm005706428
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
266.63
ų
Cell a
7.0048
Å
Cell b
7.0048
Å
Cell c
7.4650
Å
α angle
62.02
°
β angle
62.02
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Np3N8
Sr
4.00 · 26.7%
Np
3.00 · 20.0%
N
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1154
eV/atom
Formation energy
-1.0924
eV/atom
Corrected total energy
-125.5853
eV
Raw total energy
-125.5853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
12.0502
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

Sr2NpN3 SrNp2N4 Sr4NpN5

Computed at

2023-06-29 18:25:44.012443

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: agm005706428).

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 agm005706428
data_agm005706428
_cell_length_a     7.00484
_cell_length_b     7.00484
_cell_length_c     7.46495
_cell_angle_alpha  62.01872
_cell_angle_beta   62.01871
_cell_angle_gamma  59.99998
_cell_volume       266.62847
_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 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.34640 0.34640 0.96079 1.00000
  Sr3 Sr 0.50000 0.50000 0.50000 1.00000
  Sr4 Sr 0.65360 0.65360 0.03921 1.00000
  Np1 Np 0.50000 0.00000 0.50000 1.00000
  Np2 Np 0.00000 0.00000 0.50000 1.00000
  Np3 Np 0.00000 0.50000 0.50000 1.00000
  N1 N 0.21846 0.21846 0.34462 1.00000
  N2 N 0.19272 0.74777 0.31174 1.00000
  N3 N 0.74777 0.74777 0.31174 1.00000
  N4 N 0.74777 0.19272 0.31174 1.00000
  N5 N 0.78154 0.78154 0.65538 1.00000
  N6 N 0.80728 0.25223 0.68826 1.00000
  N7 N 0.25223 0.25223 0.68826 1.00000
  N8 N 0.25223 0.80728 0.68826 1.00000
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