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NpH5Br3

Alexandria ALEX

Alex-ID: agm072785804 · Space group: P1 (#1)

Basic Information

Formula
NpH5Br3
Alex-ID
agm072785804
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
202.82
ų
Cell a
4.3347
Å
Cell b
5.6267
Å
Cell c
9.0931
Å
α angle
107.03
°
β angle
106.23
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpH5Br3
Np
1.00 · 11.1%
H
5.00 · 55.6%
Br
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1081
eV/atom
Formation energy
-0.5033
eV/atom
Corrected total energy
-38.6881
eV
Raw total energy
-38.6881
eV

Electronic Structure

Indirect band gap
0.0737
eV
Direct band gap
0.1760
eV
DOS at Fermi level
5.3021
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB3C5_1180_spg1

Decomposition

NpH2Br3 H2

Computed at

2024-09-24 12:43:29.264936

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: agm072785804).

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 agm072785804
data_agm072785804
_cell_length_a     4.33467
_cell_length_b     5.62669
_cell_length_c     9.09313
_cell_angle_alpha  107.03233
_cell_angle_beta   106.23017
_cell_angle_gamma  89.90768
_cell_volume       202.82243
_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 0.10955 0.05360 0.10368 1.00000
  H1 H 0.22367 0.34185 0.29874 1.00000
  H2 H 0.36092 0.35205 0.59684 1.00000
  H3 H 0.87700 0.72769 0.57134 1.00000
  H4 H 0.72294 0.64776 0.52211 1.00000
  H5 H 0.42294 0.32721 0.67642 1.00000
  Br1 Br 0.73338 0.06914 0.31506 1.00000
  Br2 Br 0.47587 0.95857 0.87516 1.00000
  Br3 Br 0.07372 0.52214 0.04066 1.00000
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