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NpAgCl6

Alexandria ALEX

Alex-ID: agm069990482 · Space group: C2/m (#12)

Basic Information

Formula
NpAgCl6
Alex-ID
agm069990482
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.28
ų
Cell a
6.8698
Å
Cell b
6.8698
Å
Cell c
6.7579
Å
α angle
83.07
°
β angle
83.07
°
γ angle
111.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpAgCl6
Np
1.00 · 12.5%
Ag
1.00 · 12.5%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-1.6527
eV/atom
Corrected total energy
-36.5364
eV
Raw total energy
-36.5364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
8.0689
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC6_97_spg5

Decomposition

NpAgCl6

Computed at

2024-10-03 23:04:02.291238

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: agm069990482).

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 agm069990482
data_agm069990482
_cell_length_a     6.86983
_cell_length_b     6.86983
_cell_length_c     6.75788
_cell_angle_alpha  83.06774
_cell_angle_beta   83.06774
_cell_angle_gamma  111.29489
_cell_volume       290.28266
_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 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.01794 0.70631 0.75416 1.00000
  Cl2 Cl 0.70631 0.01794 0.75416 1.00000
  Cl3 Cl 0.29369 0.98206 0.24584 1.00000
  Cl4 Cl 0.98206 0.29369 0.24584 1.00000
  Cl5 Cl 0.26687 0.26687 0.66286 1.00000
  Cl6 Cl 0.73313 0.73313 0.33714 1.00000
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