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Np3I3Br5

Alexandria ALEX

Alex-ID: agm005687064 · Space group: P-62m (#189)

Basic Information

Formula
Np3I3Br5
Alex-ID
agm005687064
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
461.82
ų
Cell a
6.1905
Å
Cell b
9.2813
Å
Cell c
9.2813
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3I3Br5
Np
3.00 · 27.3%
I
3.00 · 27.3%
Br
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1112
eV/atom
Formation energy
-1.0301
eV/atom
Corrected total energy
-63.1685
eV
Raw total energy
-63.1685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.2637
Total magnetisation
13.0000
μB

Additional Information

Prototype ID

A3B3C5_59_spg189

Decomposition

NpI3 NpBr3 NpBr

Computed at

2023-06-22 22:32:13.204774

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: agm005687064).

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 agm005687064
data_agm005687064
_cell_length_a     6.19050
_cell_length_b     9.28128
_cell_length_c     9.28127
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       461.81894
_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 0.64040 1.00000 1.00000
  Np2 Np 0.50000 0.35960 0.35960 1.00000
  Np3 Np 0.50000 0.00000 0.64040 1.00000
  I1 I 0.00000 0.60760 0.00000 1.00000
  I2 I 0.00000 1.00000 0.60760 1.00000
  I3 I 0.00000 0.39240 0.39240 1.00000
  Br1 Br 0.50000 0.66667 0.33333 1.00000
  Br2 Br 0.50000 0.33333 0.66667 1.00000
  Br3 Br 0.50000 0.25234 1.00000 1.00000
  Br4 Br 0.50000 0.74766 0.74766 1.00000
  Br5 Br 0.50000 0.00000 0.25234 1.00000
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