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Sr3Np2N4

Alexandria ALEX

Alex-ID: agm005690131 · Space group: C2/m (#12)

Basic Information

Formula
Sr3Np2N4
Alex-ID
agm005690131
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.84
ų
Cell a
3.6391
Å
Cell b
6.5457
Å
Cell c
8.1285
Å
α angle
82.71
°
β angle
77.06
°
γ angle
73.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Np2N4
Sr
3.00 · 33.3%
Np
2.00 · 22.2%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1413
eV/atom
Formation energy
-0.9359
eV/atom
Corrected total energy
-71.1834
eV
Raw total energy
-71.1833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
5.1613
Total magnetisation
4.0302
μB

Additional Information

Prototype ID

A2B3C4_30_spg12

Decomposition

SrNpN2 Sr

Computed at

2023-06-30 21:30:36.871459

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: agm005690131).

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 agm005690131
data_agm005690131
_cell_length_a     3.63914
_cell_length_b     6.54573
_cell_length_c     8.12847
_cell_angle_alpha  82.70801
_cell_angle_beta   77.06466
_cell_angle_gamma  73.86043
_cell_volume       180.84203
_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 0.13875 0.47300 0.24949 1.00000
  Sr3 Sr 0.86125 0.52700 0.75051 1.00000
  Np1 Np 0.66834 0.05562 0.60771 1.00000
  Np2 Np 0.33166 0.94438 0.39229 1.00000
  N1 N 0.77549 0.15134 0.29767 1.00000
  N2 N 0.22451 0.84866 0.70233 1.00000
  N3 N 0.47846 0.23218 0.81089 1.00000
  N4 N 0.52154 0.76782 0.18911 1.00000
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