Navigation

HEAS Data Platform · Materials Science Database

Ba2Na2NpO6

Alexandria ALEX

Alex-ID: agm004572088 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ba2Na2NpO6
Alex-ID
agm004572088
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
221.45
ų
Cell a
6.5809
Å
Cell b
6.5809
Å
Cell c
5.9956
Å
α angle
96.28
°
β angle
96.28
°
γ angle
119.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Na2NpO6
Ba
2.00 · 18.2%
Na
2.00 · 18.2%
Np
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0680
eV/atom
Formation energy
-2.8652
eV/atom
Corrected total energy
-80.6911
eV
Raw total energy
-76.4774
eV

Electronic Structure

Indirect band gap
0.8459
eV
Direct band gap
0.8666
eV
DOS at Fermi level
-0.1713
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C2D6_367_spg12

Decomposition

Ba3NpO6 Na4NpO5 BaO

Computed at

2022-06-24 16:36:52.129610

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: agm004572088).

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 agm004572088
data_agm004572088
_cell_length_a     6.58089
_cell_length_b     6.58089
_cell_length_c     5.99559
_cell_angle_alpha  96.27847
_cell_angle_beta   96.27847
_cell_angle_gamma  119.13824
_cell_volume       221.44766
_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 0.33704 0.66296 0.50000 1.00000
  Ba2 Ba 0.66296 0.33704 0.50000 1.00000
  Na1 Na 0.87343 0.12657 0.00000 1.00000
  Na2 Na 0.12657 0.87343 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  O1 O 0.79054 0.79054 0.70969 1.00000
  O2 O 0.03002 0.30449 0.69224 1.00000
  O3 O 0.20946 0.20946 0.29031 1.00000
  O4 O 0.30449 0.03002 0.69224 1.00000
  O5 O 0.96998 0.69551 0.30776 1.00000
  O6 O 0.69551 0.96998 0.30776 1.00000
Get direct link