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Li2NpO5

Alexandria ALEX

Alex-ID: agm005884091 · Space group: C2/c (#15)

Basic Information

Formula
Li2NpO5
Alex-ID
agm005884091
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
195.41
ų
Cell a
5.1680
Å
Cell b
7.9494
Å
Cell c
5.8644
Å
α angle
66.80
°
β angle
63.86
°
γ angle
71.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2NpO5
Li
4.00 · 25.0%
Np
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1154
eV/atom
Formation energy
-2.5619
eV/atom
Corrected total energy
-124.1089
eV
Raw total energy
-117.0860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
14.9173
Total magnetisation
0.8700
μB

Additional Information

Prototype ID

AB2C5_1039_spg15

Decomposition

LiNpO4 Li5NpO6 LiO8

Computed at

2023-09-09 11:22:21

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: agm005884091).

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 agm005884091
data_agm005884091
_cell_length_a     5.16800
_cell_length_b     7.94941
_cell_length_c     5.86436
_cell_angle_alpha  66.79897
_cell_angle_beta   63.85606
_cell_angle_gamma  71.03105
_cell_volume       195.40527
_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 0.59430 0.53283 0.29506 1.00000
  Li2 Li 0.30732 0.03425 0.33415 1.00000
  Li3 Li 0.57781 0.03283 0.79506 1.00000
  Li4 Li 0.32428 0.53425 0.83415 1.00000
  Np1 Np 0.95095 0.78354 0.31447 1.00000
  Np2 Np 0.95104 0.28354 0.81447 1.00000
  O1 O 0.72975 0.32920 0.59988 1.00000
  O2 O 0.97856 0.64142 0.10605 1.00000
  O3 O 0.17228 0.23792 0.02910 1.00000
  O4 O 0.34117 0.82920 0.09988 1.00000
  O5 O 0.27396 0.14142 0.60605 1.00000
  O6 O 0.56069 0.73792 0.52910 1.00000
  O7 O 0.62820 0.42569 0.02292 1.00000
  O8 O 0.92319 0.92569 0.52292 1.00000
  O9 O 0.75478 0.03356 0.06443 1.00000
  O10 O 0.14723 0.53356 0.56443 1.00000
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