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Li3NpCl6

Alexandria ALEX

Alex-ID: agm005963748 · Space group: C2/m (#12)

Basic Information

Formula
Li3NpCl6
Alex-ID
agm005963748
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.73
ų
Cell a
7.4567
Å
Cell b
7.4037
Å
Cell c
7.4042
Å
α angle
61.92
°
β angle
62.22
°
γ angle
62.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3NpCl6
Li
3.00 · 30.0%
Np
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0866
eV/atom
Formation energy
-2.0550
eV/atom
Corrected total energy
-46.7556
eV
Raw total energy
-46.7556
eV

Electronic Structure

Indirect band gap
0.1628
eV
Direct band gap
0.1731
eV
DOS at Fermi level
5.5279
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB3C6_1165_spg12

Decomposition

NpCl3 LiCl

Computed at

2023-09-17 00:05:31

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: agm005963748).

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 agm005963748
data_agm005963748
_cell_length_a     7.45673
_cell_length_b     7.40373
_cell_length_c     7.40424
_cell_angle_alpha  61.91772
_cell_angle_beta   62.22229
_cell_angle_gamma  62.21737
_cell_volume       302.72807
_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 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.71981 0.77215 0.27649 1.00000
  Cl2 Cl 0.28019 0.22785 0.72351 1.00000
  Cl3 Cl 0.72274 0.27973 0.76931 1.00000
  Cl4 Cl 0.27726 0.72027 0.23069 1.00000
  Cl5 Cl 0.28090 0.74219 0.74189 1.00000
  Cl6 Cl 0.71910 0.25781 0.25811 1.00000
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