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NpAl2Ag3

Alexandria ALEX

Alex-ID: agm034676845 · Space group: Cmmm (#65)

Basic Information

Formula
NpAl2Ag3
Alex-ID
agm034676845
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
118.15
ų
Cell a
5.5195
Å
Cell b
5.5195
Å
Cell c
4.5001
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpAl2Ag3
Np
1.00 · 16.7%
Al
2.00 · 33.3%
Ag
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1285
eV/atom
Formation energy
0.0412
eV/atom
Corrected total energy
-28.7383
eV
Raw total energy
-28.7383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
10.2322
Total magnetisation
4.3145
μB

Additional Information

Prototype ID

AB2C3_495_spg1

Decomposition

AlAg4 NpAl2 Np

Computed at

2024-09-13 13:53:33.975061

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: agm034676845).

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 agm034676845
data_agm034676845
_cell_length_a     5.51953
_cell_length_b     5.51953
_cell_length_c     4.50011
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.48352
_cell_volume       118.14644
_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
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.17615 0.82385 0.00000 1.00000
  Ag2 Ag 0.82385 0.17615 0.00000 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
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