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NpAgAuCl6

Alexandria ALEX

Alex-ID: agm005089433 · Space group: P-31c (#163)

Basic Information

Formula
NpAgAuCl6
Alex-ID
agm005089433
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
484.32
ų
Cell a
6.7133
Å
Cell b
6.7133
Å
Cell c
12.4087
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpAgAuCl6
Np
2.00 · 11.1%
Ag
2.00 · 11.1%
Au
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1167
eV/atom
Formation energy
-1.3560
eV/atom
Corrected total energy
-77.5932
eV
Raw total energy
-77.5931
eV

Electronic Structure

Indirect band gap
0.1580
eV
Direct band gap
0.1592
eV
DOS at Fermi level
12.0382
Total magnetisation
5.9998
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

NpAgCl6 NpCl6 AgAu6

Computed at

2022-08-06 11:05:21.817266

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: agm005089433).

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 agm005089433
data_agm005089433
_cell_length_a     6.71333
_cell_length_b     6.71333
_cell_length_c     12.40869
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       484.32091
_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 0.66667 0.33333 0.25000 1.00000
  Np2 Np 0.33333 0.66667 0.75000 1.00000
  Ag1 Ag 0.33333 0.66667 0.25000 1.00000
  Ag2 Ag 0.66667 0.33333 0.75000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.67192 0.65528 0.12624 1.00000
  Cl2 Cl 0.98336 0.32808 0.12624 1.00000
  Cl3 Cl 0.32808 0.98336 0.62624 1.00000
  Cl4 Cl 0.01664 0.67192 0.87376 1.00000
  Cl5 Cl 0.34472 0.32808 0.37376 1.00000
  Cl6 Cl 0.98336 0.65528 0.37376 1.00000
  Cl7 Cl 0.65528 0.98336 0.87376 1.00000
  Cl8 Cl 0.67192 0.01664 0.37376 1.00000
  Cl9 Cl 0.01664 0.34472 0.62624 1.00000
  Cl10 Cl 0.34472 0.01664 0.12624 1.00000
  Cl11 Cl 0.65528 0.67192 0.62624 1.00000
  Cl12 Cl 0.32808 0.34472 0.87376 1.00000
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