Navigation

HEAS Data Platform · Materials Science Database

LiNp2O6

Alexandria ALEX

Alex-ID: agm005648326 · Space group: Pnnm (#58)

Basic Information

Formula
LiNp2O6
Alex-ID
agm005648326
Elements
3
Sites
18
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
260.25
ų
Cell a
5.1368
Å
Cell b
5.3627
Å
Cell c
9.4474
Å
α angle
90.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNp2O6
Li
2.00 · 11.1%
Np
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0480
eV/atom
Formation energy
-3.1556
eV/atom
Corrected total energy
-171.8896
eV
Raw total energy
-163.4621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0256
eV
DOS at Fermi level
12.0473
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C6_758_spg58

Decomposition

Li2NpO4 NpO3 Np2O5

Computed at

2023-07-08 14:22:39.965451

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: agm005648326).

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 agm005648326
data_agm005648326
_cell_length_a     5.13679
_cell_length_b     5.36267
_cell_length_c     9.44741
_cell_angle_alpha  90.02532
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       260.24655
_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
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.50072 0.00002 0.18043 1.00000
  Np2 Np 0.00072 0.49998 0.31957 1.00000
  Np3 Np 0.99928 0.50002 0.68043 1.00000
  Np4 Np 0.49928 0.99998 0.81957 1.00000
  O1 O 0.22569 0.19283 0.67520 1.00000
  O2 O 0.22731 0.19297 0.32507 1.00000
  O3 O 0.31808 0.15837 0.00028 1.00000
  O4 O 0.81808 0.34163 0.49972 1.00000
  O5 O 0.72731 0.30703 0.17493 1.00000
  O6 O 0.72569 0.30717 0.82480 1.00000
  O7 O 0.77431 0.80717 0.32480 1.00000
  O8 O 0.77269 0.80703 0.67493 1.00000
  O9 O 0.68192 0.84163 0.99972 1.00000
  O10 O 0.18192 0.65837 0.50028 1.00000
  O11 O 0.27269 0.69297 0.82507 1.00000
  O12 O 0.27431 0.69283 0.17520 1.00000
Get direct link