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LiNpInO4

Alexandria ALEX

Alex-ID: agm005059615 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
LiNpInO4
Alex-ID
agm005059615
Elements
4
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
211.13
ų
Cell a
5.8523
Å
Cell b
5.8523
Å
Cell c
7.0361
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNpInO4
Li
2.00 · 14.3%
Np
2.00 · 14.3%
In
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2173
eV/atom
Formation energy
-2.5215
eV/atom
Corrected total energy
-110.2144
eV
Raw total energy
-104.5961
eV

Electronic Structure

Indirect band gap
0.1358
eV
Direct band gap
0.2255
eV
DOS at Fermi level
4.7702
Total magnetisation
1.9902
μB

Additional Information

Prototype ID

ABCD4_605_spg63

Decomposition

Li4NpO5 In2O3 NpO2 InO

Computed at

2022-07-15 11:32:56.392738

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: agm005059615).

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 agm005059615
data_agm005059615
_cell_length_a     5.85225
_cell_length_b     5.85225
_cell_length_c     7.03607
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.82139
_cell_volume       211.12663
_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 0.16612 0.83388 0.25000 1.00000
  Li2 Li 0.83388 0.16612 0.75000 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  Np2 Np 0.50000 0.50000 0.00000 1.00000
  In1 In 0.83328 0.16672 0.25000 1.00000
  In2 In 0.16672 0.83328 0.75000 1.00000
  O1 O 0.23828 0.31048 0.75000 1.00000
  O2 O 0.68952 0.76172 0.75000 1.00000
  O3 O 0.68506 0.31494 0.94853 1.00000
  O4 O 0.68506 0.31494 0.55147 1.00000
  O5 O 0.31494 0.68506 0.05147 1.00000
  O6 O 0.31494 0.68506 0.44853 1.00000
  O7 O 0.76172 0.68952 0.25000 1.00000
  O8 O 0.31048 0.23828 0.25000 1.00000
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