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Np(H3Au2)2

Alexandria ALEX

Alex-ID: agm006758463 · Space group: P1 (#1)

Basic Information

Formula
Np(H3Au2)2
Alex-ID
agm006758463
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
140.97
ų
Cell a
4.1755
Å
Cell b
6.3446
Å
Cell c
5.9838
Å
α angle
71.05
°
β angle
73.82
°
γ angle
74.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(H3Au2)2
Np
1.00 · 9.1%
H
6.00 · 54.5%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1883
eV/atom
Formation energy
0.0511
eV/atom
Corrected total energy
-44.9267
eV
Raw total energy
-44.9267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
8.8988
Total magnetisation
4.1604
μB

Additional Information

Prototype ID

AB4C6_1227_spg1

Decomposition

H6Au NpH3 Au

Computed at

2025-05-27 01:03:47

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: agm006758463).

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 agm006758463
data_agm006758463
_cell_length_a     4.17550
_cell_length_b     6.34460
_cell_length_c     5.98382
_cell_angle_alpha  71.04778
_cell_angle_beta   73.81968
_cell_angle_gamma  74.00942
_cell_volume       140.97292
_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 0.55672 0.69037 0.88553 1.00000
  H1 H 0.03234 0.58963 0.04661 1.00000
  H2 H 0.62208 0.29068 0.07217 1.00000
  H3 H 0.07543 0.79433 0.73232 1.00000
  H4 H 0.83520 0.41902 0.67268 1.00000
  H5 H 0.45293 0.09488 0.70382 1.00000
  H6 H 0.28004 0.95164 0.10593 1.00000
  Au1 Au 0.04202 0.18387 0.90052 1.00000
  Au2 Au 0.56080 0.18395 0.38890 1.00000
  Au3 Au 0.88931 0.53514 0.35913 1.00000
  Au4 Au 0.22367 0.83704 0.42077 1.00000
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