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Ba2Li2NpO6

Alexandria ALEX

Alex-ID: agm004571925 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba2Li2NpO6
Alex-ID
agm004571925
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
168.10
ų
Cell a
5.9960
Å
Cell b
5.9960
Å
Cell c
6.4134
Å
α angle
62.13
°
β angle
62.13
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Li2NpO6
Ba
2.00 · 18.2%
Li
2.00 · 18.2%
Np
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
-3.0113
eV/atom
Corrected total energy
-83.4875
eV
Raw total energy
-79.2738
eV

Electronic Structure

Indirect band gap
0.9328
eV
Direct band gap
0.9478
eV
DOS at Fermi level
-0.1331
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

Li6NpO6 Ba3NpO6

Computed at

2022-06-24 01:43:08.445220

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: agm004571925).

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 agm004571925
data_agm004571925
_cell_length_a     5.99603
_cell_length_b     5.99603
_cell_length_c     6.41338
_cell_angle_alpha  62.13033
_cell_angle_beta   62.13033
_cell_angle_gamma  60.00000
_cell_volume       168.09599
_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 0.77437 0.77437 0.67689 1.00000
  Ba2 Ba 0.22563 0.22563 0.32311 1.00000
  Li1 Li 0.42400 0.42400 0.72801 1.00000
  Li2 Li 0.57600 0.57600 0.27199 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  O1 O 0.76347 0.76347 0.23702 1.00000
  O2 O 0.23603 0.76347 0.23702 1.00000
  O3 O 0.76347 0.23603 0.23702 1.00000
  O4 O 0.23653 0.76397 0.76298 1.00000
  O5 O 0.76397 0.23653 0.76298 1.00000
  O6 O 0.23653 0.23653 0.76298 1.00000
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