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NpHgCl3

Alexandria ALEX

Alex-ID: agm005809801 · Space group: P-1 (#2)

Basic Information

Formula
NpHgCl3
Alex-ID
agm005809801
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
440.58
ų
Cell a
7.2031
Å
Cell b
7.1872
Å
Cell c
10.7249
Å
α angle
70.40
°
β angle
69.93
°
γ angle
59.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpHgCl3
Np
2.00 · 20.0%
Hg
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0402
eV/atom
Formation energy
-1.6935
eV/atom
Corrected total energy
-51.0611
eV
Raw total energy
-51.0611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
17.4772
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC3_20_spg148

Decomposition

NpCl3 Hg

Computed at

2023-07-03 08:45:41.457995

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: agm005809801).

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 agm005809801
data_agm005809801
_cell_length_a     7.20310
_cell_length_b     7.18719
_cell_length_c     10.72487
_cell_angle_alpha  70.39829
_cell_angle_beta   69.92932
_cell_angle_gamma  59.55956
_cell_volume       440.57657
_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 0.66725 0.66610 0.99863 1.00000
  Np2 Np 0.33275 0.33390 0.00137 1.00000
  Hg1 Hg 0.80770 0.80758 0.48730 1.00000
  Hg2 Hg 0.19230 0.19242 0.51270 1.00000
  Cl1 Cl 0.31505 0.58619 0.15077 1.00000
  Cl2 Cl 0.94678 0.32120 0.15358 1.00000
  Cl3 Cl 0.57866 0.94795 0.15236 1.00000
  Cl4 Cl 0.42134 0.05205 0.84764 1.00000
  Cl5 Cl 0.05322 0.67880 0.84642 1.00000
  Cl6 Cl 0.68495 0.41381 0.84923 1.00000
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