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Sr6NpN8

Alexandria ALEX

Alex-ID: agm072908718 · Space group: P-1 (#2)

Basic Information

Formula
Sr6NpN8
Alex-ID
agm072908718
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
277.90
ų
Cell a
6.4288
Å
Cell b
6.5425
Å
Cell c
6.9909
Å
α angle
94.29
°
β angle
104.39
°
γ angle
100.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6NpN8
Sr
6.00 · 40.0%
Np
1.00 · 6.7%
N
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0698
eV/atom
Formation energy
-0.9093
eV/atom
Corrected total energy
-100.3366
eV
Raw total energy
-100.3366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0228
eV
DOS at Fermi level
5.2996
Total magnetisation
-0.5141
μB

Additional Information

Prototype ID

AB6C8_682_spg2

Decomposition

SrN2 Sr4NpN5 SrN

Computed at

2024-10-06 23:41:57.636338

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: agm072908718).

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 agm072908718
data_agm072908718
_cell_length_a     6.42877
_cell_length_b     6.54251
_cell_length_c     6.99089
_cell_angle_alpha  94.29233
_cell_angle_beta   104.39244
_cell_angle_gamma  100.41130
_cell_volume       277.89882
_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 0.71447 0.88173 0.45268 1.00000
  Sr2 Sr 0.43462 0.74004 0.89429 1.00000
  Sr3 Sr 0.87837 0.43242 0.73374 1.00000
  Sr4 Sr 0.28553 0.11827 0.54732 1.00000
  Sr5 Sr 0.56538 0.25996 0.10571 1.00000
  Sr6 Sr 0.12163 0.56758 0.26626 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  N1 N 0.16923 0.28519 0.96153 1.00000
  N2 N 0.83077 0.71481 0.03847 1.00000
  N3 N 0.09329 0.74735 0.57482 1.00000
  N4 N 0.31861 0.93470 0.18684 1.00000
  N5 N 0.93944 0.15958 0.26840 1.00000
  N6 N 0.90671 0.25265 0.42518 1.00000
  N7 N 0.68139 0.06530 0.81316 1.00000
  N8 N 0.06056 0.84042 0.73160 1.00000
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