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NaLiNpO4

Alexandria ALEX

Alex-ID: agm078068019 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
NaLiNpO4
Alex-ID
agm078068019
Elements
4
Sites
28
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
379.73
ų
Cell a
5.8555
Å
Cell b
6.9972
Å
Cell c
9.2681
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLiNpO4
Na
4.00 · 14.3%
Li
4.00 · 14.3%
Np
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0276
eV/atom
Formation energy
-2.8652
eV/atom
Corrected total energy
-224.2514
eV
Raw total energy
-213.0148
eV

Electronic Structure

Indirect band gap
0.1583
eV
Direct band gap
0.1602
eV
DOS at Fermi level
9.1078
Total magnetisation
4.0004
μB

Additional Information

Prototype ID

ABCD4_364_spg63

Decomposition

Na5Np5O18 Na2NpO4 Li4NpO5 NpO2

Computed at

2025-01-09 17:42:22

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: agm078068019).

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 agm078068019
data_agm078068019
_cell_length_a     5.85545
_cell_length_b     6.99715
_cell_length_c     9.26809
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       379.72744
_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
  Na1 Na 0.75000 0.24969 0.91979 1.00000
  Na2 Na 0.75000 0.74969 0.58021 1.00000
  Na3 Na 0.25000 0.25031 0.41979 1.00000
  Na4 Na 0.25000 0.75031 0.08021 1.00000
  Li1 Li 0.75000 0.74979 0.90893 1.00000
  Li2 Li 0.75000 0.24979 0.59107 1.00000
  Li3 Li 0.25000 0.75021 0.40893 1.00000
  Li4 Li 0.25000 0.25021 0.09107 1.00000
  Np1 Np 0.75000 0.99969 0.25003 1.00000
  Np2 Np 0.75000 0.49969 0.24997 1.00000
  Np3 Np 0.25000 0.00031 0.74997 1.00000
  Np4 Np 0.25000 0.50031 0.75003 1.00000
  O1 O 0.75000 0.53319 0.04734 1.00000
  O2 O 0.75000 0.46616 0.45260 1.00000
  O3 O 0.75000 0.03319 0.45266 1.00000
  O4 O 0.75000 0.96616 0.04740 1.00000
  O5 O 0.25000 0.53384 0.54740 1.00000
  O6 O 0.25000 0.46681 0.95266 1.00000
  O7 O 0.25000 0.03384 0.95260 1.00000
  O8 O 0.25000 0.96681 0.54734 1.00000
  O9 O 0.47892 0.25027 0.72676 1.00000
  O10 O 0.02108 0.75027 0.77324 1.00000
  O11 O 0.47892 0.75027 0.77324 1.00000
  O12 O 0.02108 0.25027 0.72676 1.00000
  O13 O 0.97892 0.24973 0.22676 1.00000
  O14 O 0.52108 0.74973 0.27324 1.00000
  O15 O 0.97892 0.74973 0.27324 1.00000
  O16 O 0.52108 0.24973 0.22676 1.00000
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