Navigation

HEAS Data Platform · Materials Science Database

Np(HBr2)2

Alexandria ALEX

Alex-ID: agm005995547 · Space group: P-1 (#2)

Basic Information

Formula
Np(HBr2)2
Alex-ID
agm005995547
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
237.89
ų
Cell a
6.9572
Å
Cell b
8.8354
Å
Cell c
6.0638
Å
α angle
107.23
°
β angle
110.02
°
γ angle
121.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(HBr2)2
Np
1.00 · 14.3%
H
2.00 · 28.6%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.5086
eV/atom
Formation energy
-0.3874
eV/atom
Corrected total energy
-28.8234
eV
Raw total energy
-28.8234
eV

Electronic Structure

Indirect band gap
0.4914
eV
Direct band gap
0.4946
eV
DOS at Fermi level
0.4167
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C4_1848_spg2

Decomposition

Np(HBr2)2

Computed at

2023-07-10 06:35:30.565862

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: agm005995547).

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 agm005995547
data_agm005995547
_cell_length_a     6.95718
_cell_length_b     8.83540
_cell_length_c     6.06385
_cell_angle_alpha  107.23001
_cell_angle_beta   110.01860
_cell_angle_gamma  121.97156
_cell_volume       237.89092
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.11777 0.19387 0.37498 1.00000
  H2 H 0.88223 0.80613 0.62502 1.00000
  Br1 Br 0.06813 0.78549 0.17941 1.00000
  Br2 Br 0.93187 0.21451 0.82059 1.00000
  Br3 Br 0.46341 0.72693 0.79708 1.00000
  Br4 Br 0.53659 0.27307 0.20292 1.00000
Get direct link