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Sr5Np2N6

Alexandria ALEX

Alex-ID: agm005659090 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Sr5Np2N6
Alex-ID
agm005659090
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
550.46
ų
Cell a
3.6730
Å
Cell b
12.2995
Å
Cell c
12.1848
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5Np2N6
Sr
10.00 · 38.5%
Np
4.00 · 15.4%
N
12.00 · 46.2%

Energy & Stability

Energy above hull
0.1935
eV/atom
Formation energy
-0.8795
eV/atom
Corrected total energy
-186.9547
eV
Raw total energy
-186.9547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
22.6653
Total magnetisation
11.8329
μB

Additional Information

Prototype ID

A2B5C6_123_spg55

Decomposition

Sr4NpN4 SrNpN2

Computed at

2023-06-21 18:36:04.599084

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: agm005659090).

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 agm005659090
data_agm005659090
_cell_length_a     3.67299
_cell_length_b     12.29953
_cell_length_c     12.18484
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       550.46233
_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 0.27060 0.44864 1.00000
  Sr2 Sr 0.50000 0.72940 0.55136 1.00000
  Sr3 Sr 0.50000 0.77060 0.05136 1.00000
  Sr4 Sr 0.50000 0.22940 0.94864 1.00000
  Sr5 Sr 0.50000 0.51648 0.27931 1.00000
  Sr6 Sr 0.50000 0.48352 0.72069 1.00000
  Sr7 Sr 0.50000 0.01648 0.22069 1.00000
  Sr8 Sr 0.50000 0.98352 0.77931 1.00000
  Sr9 Sr 0.50000 0.50000 0.00000 1.00000
  Sr10 Sr 0.50000 0.00000 0.50000 1.00000
  Np1 Np 0.00000 0.27159 0.21883 1.00000
  Np2 Np 0.00000 0.72841 0.78117 1.00000
  Np3 Np 0.00000 0.77159 0.28117 1.00000
  Np4 Np 0.00000 0.22841 0.71883 1.00000
  N1 N 0.00000 0.13927 0.33865 1.00000
  N2 N 0.00000 0.86073 0.66135 1.00000
  N3 N 0.00000 0.63927 0.16135 1.00000
  N4 N 0.00000 0.36073 0.83865 1.00000
  N5 N 0.50000 0.33879 0.14053 1.00000
  N6 N 0.50000 0.66121 0.85947 1.00000
  N7 N 0.50000 0.83879 0.35947 1.00000
  N8 N 0.50000 0.16121 0.64053 1.00000
  N9 N 0.00000 0.38200 0.34073 1.00000
  N10 N 0.00000 0.61800 0.65927 1.00000
  N11 N 0.00000 0.88200 0.15927 1.00000
  N12 N 0.00000 0.11800 0.84073 1.00000
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