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NpGa2Au3

Alexandria ALEX

Alex-ID: agm040555461 · Space group: P6/mmm (#191)

Basic Information

Formula
NpGa2Au3
Alex-ID
agm040555461
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
122.04
ų
Cell a
5.8636
Å
Cell b
5.8636
Å
Cell c
4.0985
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpGa2Au3
Np
1.00 · 16.7%
Ga
2.00 · 33.3%
Au
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1714
eV/atom
Formation energy
-0.0884
eV/atom
Corrected total energy
-29.3618
eV
Raw total energy
-29.3618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7223
Total magnetisation
4.6337
μB

Additional Information

Prototype ID

AB2C3_659_spg191

Decomposition

GaAu Np3(GaAu2)2 GaAu2

Computed at

2025-04-13 18:58:36

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: agm040555461).

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 agm040555461
data_agm040555461
_cell_length_a     5.86361
_cell_length_b     5.86361
_cell_length_c     4.09854
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       122.03644
_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
  Ga1 Ga 0.66667 0.33333 0.00000 1.00000
  Ga2 Ga 0.33333 0.66667 0.00000 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.50000 0.00000 0.50000 1.00000
  Au3 Au 0.00000 0.50000 0.50000 1.00000
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