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LiNpAsO

Alexandria ALEX

Alex-ID: agm005202608 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
LiNpAsO
Alex-ID
agm005202608
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
131.58
ų
Cell a
3.8527
Å
Cell b
3.8527
Å
Cell c
8.8649
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNpAsO
Li
2.00 · 25.0%
Np
2.00 · 25.0%
As
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-1.7935
eV/atom
Corrected total energy
-63.2725
eV
Raw total energy
-61.8679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
15.6173
Total magnetisation
6.0615
μB

Additional Information

Prototype ID

ABCD_1467_spg129

Decomposition

Li2As Np2AsO2

Computed at

2022-07-10 13:47:25.423877

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: agm005202608).

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 agm005202608
data_agm005202608
_cell_length_a     3.85270
_cell_length_b     3.85270
_cell_length_c     8.86489
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       131.58393
_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 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.50000 0.50000 0.50000 1.00000
  Np1 Np 0.00000 0.50000 0.85808 1.00000
  Np2 Np 0.50000 0.00000 0.14192 1.00000
  As1 As 0.50000 0.00000 0.69273 1.00000
  As2 As 0.00000 0.50000 0.30727 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.00000 0.00000 0.00000 1.00000
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