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NpAl3Au

Alexandria ALEX

Alex-ID: agm005808564 · Space group: I4mm (#107)

Basic Information

Formula
NpAl3Au
Alex-ID
agm005808564
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
98.99
ų
Cell a
4.2422
Å
Cell b
4.2425
Å
Cell c
6.2653
Å
α angle
70.21
°
β angle
70.21
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpAl3Au
Np
1.00 · 20.0%
Al
3.00 · 60.0%
Au
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0599
eV/atom
Formation energy
-0.2458
eV/atom
Corrected total energy
-28.6837
eV
Raw total energy
-28.6837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
9.5296
Total magnetisation
4.1452
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

Np2Al3Au NpAl2 Al2Au

Computed at

2023-07-07 12:44:24.282354

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: agm005808564).

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 agm005808564
data_agm005808564
_cell_length_a     4.24216
_cell_length_b     4.24254
_cell_length_c     6.26531
_cell_angle_alpha  70.21292
_cell_angle_beta   70.21310
_cell_angle_gamma  90.02694
_cell_volume       98.99121
_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 0.38316 0.18665 0.93899 1.00000
  Al1 Al 0.65142 0.95479 0.40263 1.00000
  Al2 Al 0.15118 0.45480 0.40268 1.00000
  Al3 Al 0.79915 0.60270 0.10720 1.00000
  Au1 Au 0.02285 0.82624 0.65962 1.00000
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