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SrNp4Nb3N8

Alexandria ALEX

Alex-ID: agm045132800 · Space group: R-3m (#166)

Basic Information

Formula
SrNp4Nb3N8
Alex-ID
agm045132800
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
210.87
ų
Cell a
6.6142
Å
Cell b
6.6142
Å
Cell c
6.6142
Å
α angle
61.36
°
β angle
61.36
°
γ angle
61.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNp4Nb3N8
Sr
1.00 · 6.3%
Np
4.00 · 25.0%
Nb
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1104
eV/atom
Formation energy
-1.2016
eV/atom
Corrected total energy
-166.5063
eV
Raw total energy
-166.5063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.8906
Total magnetisation
10.6464
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Sr2NbN3 Np2NbN3 NpNbN2

Computed at

2024-10-15 07:42:57.503023

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: agm045132800).

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 agm045132800
data_agm045132800
_cell_length_a     6.61424
_cell_length_b     6.61424
_cell_length_c     6.61424
_cell_angle_alpha  61.36281
_cell_angle_beta   61.36281
_cell_angle_gamma  61.36282
_cell_volume       210.87452
_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
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  Np2 Np 0.50000 0.00000 0.00000 1.00000
  Np3 Np 0.00000 0.00000 0.50000 1.00000
  Np4 Np 0.00000 0.50000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.50000 0.00000 0.50000 1.00000
  Nb3 Nb 0.00000 0.50000 0.50000 1.00000
  N1 N 0.73712 0.27474 0.73712 1.00000
  N2 N 0.73712 0.73712 0.27474 1.00000
  N3 N 0.74497 0.74497 0.74497 1.00000
  N4 N 0.27474 0.73712 0.73712 1.00000
  N5 N 0.72526 0.26288 0.26288 1.00000
  N6 N 0.25503 0.25503 0.25503 1.00000
  N7 N 0.26288 0.26288 0.72526 1.00000
  N8 N 0.26288 0.72526 0.26288 1.00000
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