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KLi2NpBr8

Alexandria ALEX

Alex-ID: agm004885250 · Space group: P2/m (#10)

Basic Information

Formula
KLi2NpBr8
Alex-ID
agm004885250
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
432.93
ų
Cell a
6.8241
Å
Cell b
6.7165
Å
Cell c
9.6018
Å
α angle
89.96
°
β angle
89.97
°
γ angle
79.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLi2NpBr8
K
1.00 · 8.3%
Li
2.00 · 16.7%
Np
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0717
eV/atom
Formation energy
-1.2873
eV/atom
Corrected total energy
-46.7017
eV
Raw total energy
-46.7017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
8.4039
Total magnetisation
1.9658
μB

Additional Information

Prototype ID

ABC2D8_299_spg10

Decomposition

K2NpBr6 NpBr6 LiBr

Computed at

2023-01-01 22:26:10.154780

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: agm004885250).

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 agm004885250
data_agm004885250
_cell_length_a     6.82412
_cell_length_b     6.71655
_cell_length_c     9.60181
_cell_angle_alpha  89.96189
_cell_angle_beta   89.97226
_cell_angle_gamma  79.65002
_cell_volume       432.93333
_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
  K1 K 0.00000 0.00000 0.50000 1.00000
  Li1 Li 0.50002 0.50005 0.65985 1.00000
  Li2 Li 0.49998 0.49995 0.34015 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.20596 0.76364 0.20154 1.00000
  Br2 Br 0.72928 0.76524 0.99984 1.00000
  Br3 Br 0.79364 0.23586 0.20158 1.00000
  Br4 Br 0.79404 0.23636 0.79846 1.00000
  Br5 Br 0.27072 0.23476 0.00016 1.00000
  Br6 Br 0.20636 0.76414 0.79842 1.00000
  Br7 Br 0.68052 0.68788 0.49981 1.00000
  Br8 Br 0.31948 0.31212 0.50019 1.00000
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