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NpAlAu2

Alexandria ALEX

Alex-ID: agm005774711 · Space group: P2_1/m (#11)

Basic Information

Formula
NpAlAu2
Alex-ID
agm005774711
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
158.08
ų
Cell a
6.7516
Å
Cell b
4.2990
Å
Cell c
7.7453
Å
α angle
90.00
°
β angle
135.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpAlAu2
Np
2.00 · 25.0%
Al
2.00 · 25.0%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0790
eV/atom
Formation energy
-0.2285
eV/atom
Corrected total energy
-48.3102
eV
Raw total energy
-48.3102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
12.6775
Total magnetisation
7.8852
μB

Additional Information

Prototype ID

ABC2_476_spg11

Decomposition

Np2(AlAu3)3 NpAlAu NpAu2

Computed at

2023-07-11 19:09:31.831138

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: agm005774711).

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 agm005774711
data_agm005774711
_cell_length_a     6.75162
_cell_length_b     4.29900
_cell_length_c     7.74525
_cell_angle_alpha  89.99999
_cell_angle_beta   135.31899
_cell_angle_gamma  90.00002
_cell_volume       158.07557
_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 0.80655 0.25000 0.86408 1.00000
  Np2 Np 0.19345 0.75000 0.13592 1.00000
  Al1 Al 0.30053 0.75000 0.66686 1.00000
  Al2 Al 0.69947 0.25000 0.33314 1.00000
  Au1 Au 0.17655 0.25000 0.41882 1.00000
  Au2 Au 0.82345 0.75000 0.58118 1.00000
  Au3 Au 0.26324 0.25000 0.86346 1.00000
  Au4 Au 0.73676 0.75000 0.13654 1.00000
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