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Np(AlAu3)2

Alexandria ALEX

Alex-ID: agm005657895 · Space group: C2/m (#12)

Basic Information

Formula
Np(AlAu3)2
Alex-ID
agm005657895
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.23
ų
Cell a
4.5316
Å
Cell b
7.0153
Å
Cell c
7.0151
Å
α angle
61.15
°
β angle
78.71
°
γ angle
78.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(AlAu3)2
Np
1.00 · 11.1%
Al
2.00 · 22.2%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1385
eV/atom
Formation energy
-0.1661
eV/atom
Corrected total energy
-41.5905
eV
Raw total energy
-41.5905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
12.6611
Total magnetisation
4.2111
μB

Additional Information

Prototype ID

AB2C6_43_spg12

Decomposition

Al3Au8 Np2(AlAu3)3 NpAu2

Computed at

2023-07-06 10:16:37.841680

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: agm005657895).

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 agm005657895
data_agm005657895
_cell_length_a     4.53163
_cell_length_b     7.01527
_cell_length_c     7.01508
_cell_angle_alpha  61.15433
_cell_angle_beta   78.71265
_cell_angle_gamma  78.71453
_cell_volume       190.22823
_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 0.99999 0.00000 0.00000 1.00000
  Al1 Al 0.29137 0.68816 0.68816 1.00000
  Al2 Al 0.70864 0.31184 0.31184 1.00000
  Au1 Au 0.19934 0.11833 0.51952 1.00000
  Au2 Au 0.80066 0.88166 0.48048 1.00000
  Au3 Au 0.80068 0.48046 0.88166 1.00000
  Au4 Au 0.50000 0.70964 0.29036 1.00000
  Au5 Au 0.49999 0.29036 0.70964 1.00000
  Au6 Au 0.19933 0.51954 0.11834 1.00000
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