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LiNpBr6

Alexandria ALEX

Alex-ID: agm069232811 · Space group: C2/m (#12)

Basic Information

Formula
LiNpBr6
Alex-ID
agm069232811
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
296.06
ų
Cell a
7.4289
Å
Cell b
7.4289
Å
Cell c
6.9818
Å
α angle
79.66
°
β angle
100.34
°
γ angle
56.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNpBr6
Li
1.00 · 12.5%
Np
1.00 · 12.5%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0154
eV/atom
Formation energy
-1.1736
eV/atom
Corrected total energy
-34.2805
eV
Raw total energy
-34.2805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
7.9491
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC6_300_spg12

Decomposition

Li2NpBr6 NpBr6

Computed at

2025-03-01 07:41:24

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: agm069232811).

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 agm069232811
data_agm069232811
_cell_length_a     7.42892
_cell_length_b     7.42892
_cell_length_c     6.98184
_cell_angle_alpha  79.65989
_cell_angle_beta   100.34011
_cell_angle_gamma  56.20593
_cell_volume       296.05967
_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
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.10560 0.60825 0.74757 1.00000
  Br2 Br 0.39175 0.89440 0.74757 1.00000
  Br3 Br 0.60825 0.10560 0.25243 1.00000
  Br4 Br 0.89440 0.39175 0.25243 1.00000
  Br5 Br 0.72946 0.27054 0.77105 1.00000
  Br6 Br 0.27054 0.72946 0.22895 1.00000
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