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Sr2Np(MnN3)2

Alexandria ALEX

Alex-ID: agm004574239 · Space group: R-3m (#166)

Basic Information

Formula
Sr2Np(MnN3)2
Alex-ID
agm004574239
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
163.65
ų
Cell a
5.8681
Å
Cell b
5.8681
Å
Cell c
6.4494
Å
α angle
62.94
°
β angle
62.94
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Np(MnN3)2
Sr
2.00 · 18.2%
Np
1.00 · 9.1%
Mn
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0853
eV/atom
Formation energy
-0.8912
eV/atom
Corrected total energy
-92.1768
eV
Raw total energy
-92.1768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5189
Total magnetisation
1.1668
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

SrMnN3 SrMnN2 Np4N7

Computed at

2022-06-24 06:47:49.939051

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: agm004574239).

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 agm004574239
data_agm004574239
_cell_length_a     5.86806
_cell_length_b     5.86806
_cell_length_c     6.44940
_cell_angle_alpha  62.93951
_cell_angle_beta   62.93951
_cell_angle_gamma  60.00000
_cell_volume       163.65263
_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 0.77272 0.77272 0.68184 1.00000
  Sr2 Sr 0.22728 0.22728 0.31816 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.43631 0.43631 0.69106 1.00000
  Mn2 Mn 0.56369 0.56369 0.30894 1.00000
  N1 N 0.75335 0.75335 0.23496 1.00000
  N2 N 0.25835 0.75335 0.23496 1.00000
  N3 N 0.75335 0.25835 0.23496 1.00000
  N4 N 0.24665 0.74165 0.76504 1.00000
  N5 N 0.74165 0.24665 0.76504 1.00000
  N6 N 0.24665 0.24665 0.76504 1.00000
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