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Np(HAu2)3

Alexandria ALEX

Alex-ID: agm007334178 · Space group: P1 (#1)

Basic Information

Formula
Np(HAu2)3
Alex-ID
agm007334178
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
151.49
ų
Cell a
5.1817
Å
Cell b
5.1166
Å
Cell c
6.1378
Å
α angle
97.84
°
β angle
109.33
°
γ angle
92.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(HAu2)3
Np
1.00 · 10.0%
H
3.00 · 30.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1754
eV/atom
Formation energy
0.0344
eV/atom
Corrected total energy
-41.9797
eV
Raw total energy
-41.9797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
12.1556
Total magnetisation
4.0832
μB

Additional Information

Prototype ID

AB3C6_998_spg8

Decomposition

NpH3 Au

Computed at

2024-03-05 11:10:52.781988

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: agm007334178).

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 agm007334178
data_agm007334178
_cell_length_a     5.18174
_cell_length_b     5.11656
_cell_length_c     6.13783
_cell_angle_alpha  97.84475
_cell_angle_beta   109.33431
_cell_angle_gamma  92.26360
_cell_volume       151.49046
_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 0.58231 0.24148 0.73121 1.00000
  H1 H 0.09728 0.22912 0.75939 1.00000
  H2 H 0.59342 0.74234 0.74098 1.00000
  H3 H 0.23119 0.35441 0.38033 1.00000
  Au1 Au 0.84998 0.35274 0.31452 1.00000
  Au2 Au 0.73931 0.80916 0.06075 1.00000
  Au3 Au 0.29276 0.10885 0.13820 1.00000
  Au4 Au 0.44310 0.68472 0.41057 1.00000
  Au5 Au 0.00703 0.90305 0.55460 1.00000
  Au6 Au 0.16361 0.57413 0.90944 1.00000
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