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NpIBr6

Alexandria ALEX

Alex-ID: agm005809441 · Space group: C2/m (#12)

Basic Information

Formula
NpIBr6
Alex-ID
agm005809441
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
387.75
ų
Cell a
8.8081
Å
Cell b
7.3058
Å
Cell c
7.3058
Å
α angle
63.20
°
β angle
78.44
°
γ angle
101.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpIBr6
Np
1.00 · 12.5%
I
1.00 · 12.5%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0271
eV/atom
Formation energy
-0.7987
eV/atom
Corrected total energy
-30.9178
eV
Raw total energy
-30.9178
eV

Electronic Structure

Indirect band gap
0.0524
eV
Direct band gap
0.0525
eV
DOS at Fermi level
5.1310
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC6_604_spg12

Decomposition

NpBr6 I

Computed at

2023-07-24 16:47:47.974690

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: agm005809441).

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 agm005809441
data_agm005809441
_cell_length_a     8.80805
_cell_length_b     7.30581
_cell_length_c     7.30581
_cell_angle_alpha  63.20377
_cell_angle_beta   78.43977
_cell_angle_gamma  101.56023
_cell_volume       387.74509
_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 0.50000 0.50000 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.66736 0.89914 0.10086 1.00000
  Br2 Br 0.30266 0.68775 0.61237 1.00000
  Br3 Br 0.33264 0.10086 0.89914 1.00000
  Br4 Br 0.69734 0.61237 0.68775 1.00000
  Br5 Br 0.69734 0.31225 0.38763 1.00000
  Br6 Br 0.30266 0.38763 0.31225 1.00000
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