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Np(GaCl2)6

Alexandria ALEX

Alex-ID: agm006111617 · Space group: R-3 (#148)

Basic Information

Formula
Np(GaCl2)6
Alex-ID
agm006111617
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
583.71
ų
Cell a
8.6535
Å
Cell b
8.6535
Å
Cell c
8.6535
Å
α angle
73.87
°
β angle
73.87
°
γ angle
73.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(GaCl2)6
Np
1.00 · 5.3%
Ga
6.00 · 31.6%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1627
eV/atom
Formation energy
-1.3007
eV/atom
Corrected total energy
-70.8768
eV
Raw total energy
-70.8768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0848
Total magnetisation
2.4912
μB

Additional Information

Prototype ID

AB6C12_151_spg148

Decomposition

GaCl2 NpCl3 Ga

Computed at

2023-08-25 20:44:25.417210

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: agm006111617).

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 agm006111617
data_agm006111617
_cell_length_a     8.65354
_cell_length_b     8.65354
_cell_length_c     8.65348
_cell_angle_alpha  73.87292
_cell_angle_beta   73.87293
_cell_angle_gamma  73.87267
_cell_volume       583.70682
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.10367 0.30718 0.44369 1.00000
  Ga2 Ga 0.69282 0.55631 0.89633 1.00000
  Ga3 Ga 0.55631 0.89633 0.69282 1.00000
  Ga4 Ga 0.89633 0.69282 0.55631 1.00000
  Ga5 Ga 0.30718 0.44369 0.10367 1.00000
  Ga6 Ga 0.44369 0.10367 0.30718 1.00000
  Cl1 Cl 0.59083 0.15204 0.48905 1.00000
  Cl2 Cl 0.15204 0.48905 0.59083 1.00000
  Cl3 Cl 0.48905 0.59083 0.15204 1.00000
  Cl4 Cl 0.40917 0.84796 0.51095 1.00000
  Cl5 Cl 0.84796 0.51095 0.40917 1.00000
  Cl6 Cl 0.51095 0.40917 0.84796 1.00000
  Cl7 Cl 0.94858 0.10839 0.70167 1.00000
  Cl8 Cl 0.29833 0.05142 0.89161 1.00000
  Cl9 Cl 0.89161 0.29833 0.05142 1.00000
  Cl10 Cl 0.05142 0.89161 0.29833 1.00000
  Cl11 Cl 0.70167 0.94858 0.10839 1.00000
  Cl12 Cl 0.10839 0.70167 0.94858 1.00000
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