Navigation

HEAS Data Platform · Materials Science Database

Ba5Np2N12

Alexandria ALEX

Alex-ID: agm005681886 · Space group: C2/m (#12)

Basic Information

Formula
Ba5Np2N12
Alex-ID
agm005681886
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
370.79
ų
Cell a
7.7811
Å
Cell b
7.7743
Å
Cell c
9.8848
Å
α angle
73.09
°
β angle
135.41
°
γ angle
117.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Np2N12
Ba
5.00 · 26.3%
Np
2.00 · 10.5%
N
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2242
eV/atom
Formation energy
-0.7548
eV/atom
Corrected total energy
-145.2654
eV
Raw total energy
-145.2654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
16.7000
Total magnetisation
5.4692
μB

Additional Information

Prototype ID

A2B5C12_442_spg12

Decomposition

BaNpN3 BaN2

Computed at

2023-06-27 13:28:43.250975

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: agm005681886).

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 agm005681886
data_agm005681886
_cell_length_a     7.78110
_cell_length_b     7.77426
_cell_length_c     9.88482
_cell_angle_alpha  73.09104
_cell_angle_beta   135.40775
_cell_angle_gamma  117.73237
_cell_volume       370.78536
_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
  Ba1 Ba 0.78057 0.23824 0.01585 1.00000
  Ba2 Ba 0.21010 0.31965 0.52834 1.00000
  Ba3 Ba 0.50000 1.00000 0.50000 1.00000
  Ba4 Ba 0.78990 0.68035 0.47166 1.00000
  Ba5 Ba 0.21943 0.76176 0.98415 1.00000
  Np1 Np 0.28963 0.29015 0.99737 1.00000
  Np2 Np 0.71037 0.70985 0.00263 1.00000
  N1 N 0.92861 0.97748 0.91110 1.00000
  N2 N 0.70285 0.38091 0.68391 1.00000
  N3 N 0.30212 0.98021 0.68652 1.00000
  N4 N 0.08251 0.64285 0.21017 1.00000
  N5 N 0.56515 0.12594 0.20540 1.00000
  N6 N 0.54868 0.57688 0.12983 1.00000
  N7 N 0.45132 0.42312 0.87017 1.00000
  N8 N 0.91749 0.35715 0.78983 1.00000
  N9 N 0.43485 0.87406 0.79460 1.00000
  N10 N 0.29715 0.61909 0.31609 1.00000
  N11 N 0.69788 0.01979 0.31348 1.00000
  N12 N 0.07139 0.02252 0.08890 1.00000
Get direct link