Navigation

HEAS Data Platform · Materials Science Database

Np(BrO2)2

Alexandria ALEX

Alex-ID: agm005995305 · Space group: P2/m (#10)

Basic Information

Formula
Np(BrO2)2
Alex-ID
agm005995305
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
158.96
ų
Cell a
3.4995
Å
Cell b
7.6538
Å
Cell c
7.5432
Å
α angle
76.36
°
β angle
118.08
°
γ angle
116.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(BrO2)2
Np
1.00 · 14.3%
Br
2.00 · 28.6%
O
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1254
eV/atom
Formation energy
-1.8191
eV/atom
Corrected total energy
-48.8530
eV
Raw total energy
-46.0439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0238
eV
DOS at Fermi level
5.7972
Total magnetisation
0.2376
μB

Additional Information

Prototype ID

AB2C4_3115_spg10

Decomposition

Br2O NpO3

Computed at

2023-10-14 10:17:05

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: agm005995305).

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 agm005995305
data_agm005995305
_cell_length_a     3.49948
_cell_length_b     7.65381
_cell_length_c     7.54324
_cell_angle_alpha  76.36256
_cell_angle_beta   118.08480
_cell_angle_gamma  116.85662
_cell_volume       158.95633
_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
  Br1 Br 0.25836 0.39446 0.36470 1.00000
  Br2 Br 0.74164 0.60554 0.63530 1.00000
  O1 O 0.12542 0.87774 0.24301 1.00000
  O2 O 0.87458 0.12226 0.75699 1.00000
  O3 O 0.25147 0.83531 0.91462 1.00000
  O4 O 0.74853 0.16469 0.08538 1.00000
Get direct link