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NpHI6

Alexandria ALEX

Alex-ID: agm005809518 · Space group: C2/m (#12)

Basic Information

Formula
NpHI6
Alex-ID
agm005809518
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
378.98
ų
Cell a
8.5539
Å
Cell b
7.8363
Å
Cell c
7.8363
Å
α angle
60.99
°
β angle
73.34
°
γ angle
106.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpHI6
Np
1.00 · 12.5%
H
1.00 · 12.5%
I
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
-0.4652
eV/atom
Corrected total energy
-29.2026
eV
Raw total energy
-29.2026
eV

Electronic Structure

Indirect band gap
0.0059
eV
Direct band gap
0.0092
eV
DOS at Fermi level
6.1736
Total magnetisation
1.9980
μB

Additional Information

Prototype ID

ABC6_604_spg12

Decomposition

NpI4 H6I I

Computed at

2023-07-10 19:01:35.021619

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: agm005809518).

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 agm005809518
data_agm005809518
_cell_length_a     8.55395
_cell_length_b     7.83629
_cell_length_c     7.83629
_cell_angle_alpha  60.98846
_cell_angle_beta   73.33523
_cell_angle_gamma  106.66478
_cell_volume       378.98036
_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
  H1 H 0.00000 0.00000 0.00000 1.00000
  I1 I 0.75898 0.96563 0.03437 1.00000
  I2 I 0.26762 0.66301 0.63816 1.00000
  I3 I 0.24102 0.03437 0.96563 1.00000
  I4 I 0.73238 0.63816 0.66301 1.00000
  I5 I 0.73238 0.33699 0.36184 1.00000
  I6 I 0.26762 0.36184 0.33699 1.00000
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