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Np2BrCl8

Alexandria ALEX

Alex-ID: agm005963330 · Space group: C2/m (#12)

Basic Information

Formula
Np2BrCl8
Alex-ID
agm005963330
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
447.96
ų
Cell a
7.9690
Å
Cell b
9.4800
Å
Cell c
9.4800
Å
α angle
52.25
°
β angle
56.68
°
γ angle
56.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2BrCl8
Np
2.00 · 18.2%
Br
1.00 · 9.1%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-1.8979
eV/atom
Corrected total energy
-58.4621
eV
Raw total energy
-58.4621
eV

Electronic Structure

Indirect band gap
0.0104
eV
Direct band gap
0.0104
eV
DOS at Fermi level
14.9927
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C8_1450_spg12

Decomposition

NpCl5 NpBr6 NpCl4

Computed at

2023-09-25 15:00:11

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: agm005963330).

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 agm005963330
data_agm005963330
_cell_length_a     7.96898
_cell_length_b     9.48003
_cell_length_c     9.48003
_cell_angle_alpha  52.25333
_cell_angle_beta   56.68323
_cell_angle_gamma  56.68323
_cell_volume       447.96214
_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
  Np1 Np 0.60176 0.19968 0.19968 1.00000
  Np2 Np 0.39824 0.80032 0.80032 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.29358 0.54166 0.16585 1.00000
  Cl2 Cl 0.70642 0.83415 0.45834 1.00000
  Cl3 Cl 0.40500 0.13108 0.13108 1.00000
  Cl4 Cl 0.59500 0.86892 0.86892 1.00000
  Cl5 Cl 0.29358 0.16585 0.54166 1.00000
  Cl6 Cl 0.70642 0.45834 0.83415 1.00000
  Cl7 Cl 0.79736 0.26894 0.26894 1.00000
  Cl8 Cl 0.20264 0.73106 0.73106 1.00000
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