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Np4Se6Br

Alexandria ALEX

Alex-ID: agm003662706 · Space group: P-6m2 (#187)

Basic Information

Formula
Np4Se6Br
Alex-ID
agm003662706
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
271.09
ų
Cell a
3.9779
Å
Cell b
8.8709
Å
Cell c
8.8709
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4Se6Br
Np
4.00 · 36.4%
Se
6.00 · 54.5%
Br
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1307
eV/atom
Formation energy
-1.0621
eV/atom
Corrected total energy
-86.0623
eV
Raw total energy
-86.0623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.8273
Total magnetisation
15.0023
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

Np3Se5 Np2Se3 NpBr3

Computed at

2022-04-08 13:15:50.303667

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: agm003662706).

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 agm003662706
data_agm003662706
_cell_length_a     3.97785
_cell_length_b     8.87089
_cell_length_c     8.87089
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       271.08976
_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 0.50000 0.81947 0.63893 1.00000
  Np2 Np 0.50000 0.36107 0.18053 1.00000
  Np3 Np 0.50000 0.81947 0.18053 1.00000
  Np4 Np 0.00000 0.33333 0.66667 1.00000
  Se1 Se 0.00000 0.53959 0.07918 1.00000
  Se2 Se 0.50000 0.61144 0.80572 1.00000
  Se3 Se 0.00000 0.53959 0.46041 1.00000
  Se4 Se 0.00000 0.92082 0.46041 1.00000
  Se5 Se 0.50000 0.19428 0.80572 1.00000
  Se6 Se 0.50000 0.19428 0.38856 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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