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NpCu2Ag3

Alexandria ALEX

Alex-ID: agm034450871 · Space group: P6/mmm (#191)

Basic Information

Formula
NpCu2Ag3
Alex-ID
agm034450871
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
113.77
ų
Cell a
5.5166
Å
Cell b
5.5166
Å
Cell c
4.3169
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpCu2Ag3
Np
1.00 · 16.7%
Cu
2.00 · 33.3%
Ag
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2938
eV/atom
Formation energy
0.2938
eV/atom
Corrected total energy
-28.0517
eV
Raw total energy
-28.0517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5667
Total magnetisation
5.2346
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

Np Cu Ag

Computed at

2024-09-13 13:17:07.754008

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: agm034450871).

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 agm034450871
data_agm034450871
_cell_length_a     5.51656
_cell_length_b     5.51656
_cell_length_c     4.31693
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       113.77373
_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
  Cu1 Cu 0.66667 0.33333 0.00000 1.00000
  Cu2 Cu 0.33333 0.66667 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Ag2 Ag 0.00000 0.50000 0.50000 1.00000
  Ag3 Ag 0.50000 0.00000 0.50000 1.00000
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