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Sr3La2NpN6

Alexandria ALEX

Alex-ID: agm004653545 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sr3La2NpN6
Alex-ID
agm004653545
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
213.08
ų
Cell a
6.3932
Å
Cell b
6.3932
Å
Cell c
6.3906
Å
α angle
99.63
°
β angle
99.63
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3La2NpN6
Sr
3.00 · 25.0%
La
2.00 · 16.7%
Np
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2908
eV/atom
Corrected total energy
-91.0684
eV
Raw total energy
-91.0684
eV

Electronic Structure

Indirect band gap
0.3558
eV
Direct band gap
0.3983
eV
DOS at Fermi level
0.6496
Total magnetisation
1.0067
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Sr3La2NpN6

Computed at

2022-06-28 08:31:15.282793

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: agm004653545).

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 agm004653545
data_agm004653545
_cell_length_a     6.39323
_cell_length_b     6.39323
_cell_length_c     6.39060
_cell_angle_alpha  99.62697
_cell_angle_beta   99.62697
_cell_angle_gamma  120.04079
_cell_volume       213.07819
_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 0.16114 0.83886 0.50000 1.00000
  Sr2 Sr 0.83886 0.16114 0.50000 1.00000
  Sr3 Sr 0.50000 0.50000 0.50000 1.00000
  La1 La 0.33288 0.66712 0.00000 1.00000
  La2 La 0.66712 0.33288 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  N1 N 0.93100 0.63945 0.79193 1.00000
  N2 N 0.77596 0.77596 0.20438 1.00000
  N3 N 0.06900 0.36055 0.20807 1.00000
  N4 N 0.63945 0.93100 0.79193 1.00000
  N5 N 0.22404 0.22404 0.79562 1.00000
  N6 N 0.36055 0.06900 0.20807 1.00000
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