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NpAg3Cl8

Alexandria ALEX

Alex-ID: agm078201173 · Space group: C222 (#21)

Basic Information

Formula
NpAg3Cl8
Alex-ID
agm078201173
Elements
3
Sites
12
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
364.34
ų
Cell a
6.2978
Å
Cell b
6.2978
Å
Cell c
9.1862
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpAg3Cl8
Np
1.00 · 8.3%
Ag
3.00 · 25.0%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0230
eV/atom
Formation energy
-1.3272
eV/atom
Corrected total energy
-47.4515
eV
Raw total energy
-47.4515
eV

Electronic Structure

Indirect band gap
0.0167
eV
Direct band gap
0.0659
eV
DOS at Fermi level
8.2617
Total magnetisation
1.9998
μB

Additional Information

Prototype ID

AB3C8_263_spg21

Decomposition

NpAgCl6 AgCl

Computed at

2025-03-02 08:42:56

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: agm078201173).

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 agm078201173
data_agm078201173
_cell_length_a     6.29776
_cell_length_b     6.29776
_cell_length_c     9.18616
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.96311
_cell_volume       364.33942
_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 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.00000 0.50000 0.64525 1.00000
  Ag2 Ag 0.50000 0.00000 0.35475 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.29435 0.29978 0.80014 1.00000
  Cl2 Cl 0.70565 0.70022 0.80014 1.00000
  Cl3 Cl 0.29978 0.29435 0.19986 1.00000
  Cl4 Cl 0.70022 0.70565 0.19986 1.00000
  Cl5 Cl 0.77747 0.22253 0.00000 1.00000
  Cl6 Cl 0.22253 0.77747 0.00000 1.00000
  Cl7 Cl 0.77166 0.22834 0.50000 1.00000
  Cl8 Cl 0.22834 0.77166 0.50000 1.00000
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