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NpHCl6

Alexandria ALEX

Alex-ID: agm005809526 · Space group: P-1 (#2)

Basic Information

Formula
NpHCl6
Alex-ID
agm005809526
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
267.53
ų
Cell a
7.4710
Å
Cell b
9.5463
Å
Cell c
6.9131
Å
α angle
50.44
°
β angle
68.82
°
γ angle
45.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpHCl6
Np
1.00 · 12.5%
H
1.00 · 12.5%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-1.6542
eV/atom
Corrected total energy
-36.9368
eV
Raw total energy
-36.9368
eV

Electronic Structure

Indirect band gap
0.0197
eV
Direct band gap
0.0296
eV
DOS at Fermi level
6.1834
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC6_408_spg2

Decomposition

NpCl5 HCl

Computed at

2023-07-10 03:40:37.087556

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: agm005809526).

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 agm005809526
data_agm005809526
_cell_length_a     7.47100
_cell_length_b     9.54634
_cell_length_c     6.91305
_cell_angle_alpha  50.43661
_cell_angle_beta   68.82411
_cell_angle_gamma  45.44403
_cell_volume       267.53278
_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 0.00001 0.99999 0.00001 1.00000
  H1 H 0.50001 0.49999 0.50001 1.00000
  Cl1 Cl 0.09792 0.64292 0.12594 1.00000
  Cl2 Cl 0.17643 0.04835 0.60345 1.00000
  Cl3 Cl 0.46190 0.71700 0.23539 1.00000
  Cl4 Cl 0.82357 0.95165 0.39656 1.00000
  Cl5 Cl 0.90208 0.35708 0.87406 1.00000
  Cl6 Cl 0.53809 0.28302 0.76459 1.00000
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