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BaLi2NpO6

Alexandria ALEX

Alex-ID: agm004968321 · Space group: R-3 (#148)

Basic Information

Formula
BaLi2NpO6
Alex-ID
agm004968321
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
154.14
ų
Cell a
5.3965
Å
Cell b
5.3978
Å
Cell c
6.8584
Å
α angle
89.98
°
β angle
113.18
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLi2NpO6
Ba
1.00 · 10.0%
Li
2.00 · 20.0%
Np
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1007
eV/atom
Formation energy
-2.7561
eV/atom
Corrected total energy
-76.0017
eV
Raw total energy
-71.7879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
9.4127
Total magnetisation
0.7614
μB

Additional Information

Prototype ID

ABC2D6_1499_spg148

Decomposition

Li5NpO6 BaLiNpO5 LiO8 Ba2LiNpO6

Computed at

2022-07-25 10:39:47.113672

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: agm004968321).

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 agm004968321
data_agm004968321
_cell_length_a     5.39651
_cell_length_b     5.39777
_cell_length_c     6.85843
_cell_angle_alpha  89.98451
_cell_angle_beta   113.18317
_cell_angle_gamma  119.99205
_cell_volume       154.13512
_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 0.99656 0.49778 0.48025 1.00000
  Li1 Li 0.36216 0.68053 0.02894 1.00000
  Li2 Li 0.63098 0.31506 0.93165 1.00000
  Np1 Np 0.99655 0.99776 0.98024 1.00000
  O1 O 0.56655 0.93591 0.80137 1.00000
  O2 O 0.42658 0.05964 0.15913 1.00000
  O3 O 0.80712 0.74625 0.15885 1.00000
  O4 O 0.11308 0.36559 0.15899 1.00000
  O5 O 0.88005 0.62992 0.80151 1.00000
  O6 O 0.18594 0.24921 0.80160 1.00000
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