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NpH5Au

Alexandria ALEX

Alex-ID: agm007357423 · Space group: C2/m (#12)

Basic Information

Formula
NpH5Au
Alex-ID
agm007357423
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.25
ų
Cell a
3.3755
Å
Cell b
5.8855
Å
Cell c
6.7537
Å
α angle
77.31
°
β angle
82.69
°
γ angle
77.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpH5Au
Np
2.00 · 14.3%
H
10.00 · 71.4%
Au
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1866
eV/atom
Formation energy
-0.0243
eV/atom
Corrected total energy
-65.1734
eV
Raw total energy
-65.1734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
11.3387
Total magnetisation
6.8708
μB

Additional Information

Prototype ID

ABC5_190_spg8

Decomposition

H6Au NpH3 Au

Computed at

2024-02-08 19:32:40

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: agm007357423).

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 agm007357423
data_agm007357423
_cell_length_a     3.37554
_cell_length_b     5.88546
_cell_length_c     6.75366
_cell_angle_alpha  77.30539
_cell_angle_beta   82.68523
_cell_angle_gamma  77.29909
_cell_volume       127.24876
_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 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.00000 0.00000 0.50000 1.00000
  H1 H 0.07666 0.73445 0.29298 1.00000
  H2 H 0.41387 0.26611 0.46180 1.00000
  H3 H 0.07440 0.73413 0.79312 1.00000
  H4 H 0.50391 0.99895 0.25190 1.00000
  H5 H 0.58640 0.73423 0.03728 1.00000
  H6 H 0.41360 0.26577 0.96272 1.00000
  H7 H 0.49609 0.00105 0.74810 1.00000
  H8 H 0.92560 0.26587 0.20688 1.00000
  H9 H 0.58613 0.73389 0.53820 1.00000
  H10 H 0.92334 0.26555 0.70702 1.00000
  Au1 Au 0.50077 0.50013 0.24973 1.00000
  Au2 Au 0.49923 0.49987 0.75027 1.00000
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