Navigation

HEAS Data Platform · Materials Science Database

CsLi2NpBr6

Alexandria ALEX

Alex-ID: agm004955752 · Space group: C2/c (#15)

Basic Information

Formula
CsLi2NpBr6
Alex-ID
agm004955752
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
802.76
ų
Cell a
8.7016
Å
Cell b
9.9836
Å
Cell c
9.9836
Å
α angle
88.70
°
β angle
74.32
°
γ angle
74.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsLi2NpBr6
Cs
2.00 · 10.0%
Li
4.00 · 20.0%
Np
2.00 · 10.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0535
eV/atom
Formation energy
-1.4828
eV/atom
Corrected total energy
-84.9810
eV
Raw total energy
-84.9810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.4719
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC2D6_429_spg15

Decomposition

Cs3NpBr6 CsNp2Br7 LiBr

Computed at

2022-07-25 07:27:25.427204

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: agm004955752).

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 agm004955752
data_agm004955752
_cell_length_a     8.70162
_cell_length_b     9.98364
_cell_length_c     9.98364
_cell_angle_alpha  88.70468
_cell_angle_beta   74.31786
_cell_angle_gamma  74.31786
_cell_volume       802.75740
_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
  Cs1 Cs 0.25000 0.90938 0.09062 1.00000
  Cs2 Cs 0.75000 0.09062 0.90938 1.00000
  Li1 Li 0.38457 0.76329 0.62563 1.00000
  Li2 Li 0.11543 0.37437 0.23671 1.00000
  Li3 Li 0.61543 0.23671 0.37437 1.00000
  Li4 Li 0.88457 0.62563 0.76329 1.00000
  Np1 Np 0.25000 0.28794 0.71206 1.00000
  Np2 Np 0.75000 0.71206 0.28794 1.00000
  Br1 Br 0.21216 0.00336 0.74548 1.00000
  Br2 Br 0.28784 0.25452 0.99664 1.00000
  Br3 Br 0.78784 0.99664 0.25452 1.00000
  Br4 Br 0.71216 0.74548 0.00336 1.00000
  Br5 Br 0.39691 0.77762 0.37463 1.00000
  Br6 Br 0.10309 0.62537 0.22238 1.00000
  Br7 Br 0.60309 0.22238 0.62537 1.00000
  Br8 Br 0.89691 0.37463 0.77762 1.00000
  Br9 Br 0.20199 0.59236 0.72630 1.00000
  Br10 Br 0.29801 0.27370 0.40764 1.00000
  Br11 Br 0.79801 0.40764 0.27370 1.00000
  Br12 Br 0.70199 0.72630 0.59236 1.00000
Get direct link