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HEAS Data Platform · Materials Science Database

LiNpNiO5

Alexandria ALEX

Alex-ID: agm005065321 · Space group: C2/c (#15)

Basic Information

Formula
LiNpNiO5
Alex-ID
agm005065321
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
226.42
ų
Cell a
5.6274
Å
Cell b
5.6274
Å
Cell c
8.4129
Å
α angle
111.48
°
β angle
111.48
°
γ angle
91.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNpNiO5
Li
2.00 · 12.5%
Np
2.00 · 12.5%
Ni
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0755
eV/atom
Formation energy
-2.3319
eV/atom
Corrected total energy
-128.1690
eV
Raw total energy
-116.8181
eV

Electronic Structure

Indirect band gap
1.0040
eV
Direct band gap
1.0040
eV
DOS at Fermi level
-0.0503
Total magnetisation
3.9716
μB

Additional Information

Prototype ID

ABCD5_35_spg9

Decomposition

LiNpO4 NiO

Computed at

2022-07-12 21:56:58.902400

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: agm005065321).

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 agm005065321
data_agm005065321
_cell_length_a     5.62742
_cell_length_b     5.62742
_cell_length_c     8.41290
_cell_angle_alpha  111.48271
_cell_angle_beta   111.48271
_cell_angle_gamma  91.81193
_cell_volume       226.42208
_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 0.65509 0.34491 0.25000 1.00000
  Li2 Li 0.34491 0.65509 0.75000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Np2 Np 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.30222 0.69778 0.25000 1.00000
  Ni2 Ni 0.69778 0.30222 0.75000 1.00000
  O1 O 0.06297 0.93703 0.25000 1.00000
  O2 O 0.93703 0.06297 0.75000 1.00000
  O3 O 0.74432 0.21694 0.01485 1.00000
  O4 O 0.25568 0.78306 0.98515 1.00000
  O5 O 0.78306 0.25568 0.48515 1.00000
  O6 O 0.21694 0.74432 0.51485 1.00000
  O7 O 0.68108 0.72670 0.35021 1.00000
  O8 O 0.31892 0.27330 0.64979 1.00000
  O9 O 0.27330 0.31892 0.14979 1.00000
  O10 O 0.72670 0.68108 0.85021 1.00000
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