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NpZn2H8Au

Alexandria ALEX

Alex-ID: agm007242272 · Space group: P-1 (#2)

Basic Information

Formula
NpZn2H8Au
Alex-ID
agm007242272
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
112.63
ų
Cell a
4.2129
Å
Cell b
5.0524
Å
Cell c
6.8529
Å
α angle
101.57
°
β angle
77.86
°
γ angle
127.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpZn2H8Au
Np
1.00 · 8.3%
Zn
2.00 · 16.7%
H
8.00 · 66.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2033
eV/atom
Formation energy
0.0396
eV/atom
Corrected total energy
-44.2171
eV
Raw total energy
-44.2171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
8.2293
Total magnetisation
3.4648
μB

Additional Information

Prototype ID

ABC2D8_341_spg2

Decomposition

ZnAu ZnH2 H2 NpH3

Computed at

2024-10-14 18:10:15.260799

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: agm007242272).

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 agm007242272
data_agm007242272
_cell_length_a     4.21289
_cell_length_b     5.05243
_cell_length_c     6.85293
_cell_angle_alpha  101.56634
_cell_angle_beta   77.85663
_cell_angle_gamma  127.50684
_cell_volume       112.62994
_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 0.50000 1.00000
  Zn1 Zn 0.29639 0.58564 0.23250 1.00000
  Zn2 Zn 0.70361 0.41436 0.76750 1.00000
  H1 H 0.46015 0.52810 0.64877 1.00000
  H2 H 0.86045 0.19241 0.81802 1.00000
  H3 H 0.13915 0.87342 0.76454 1.00000
  H4 H 0.53985 0.47190 0.35123 1.00000
  H5 H 0.13955 0.80759 0.18198 1.00000
  H6 H 0.86085 0.12658 0.23546 1.00000
  H7 H 0.32795 0.77910 0.48368 1.00000
  H8 H 0.67205 0.22090 0.51632 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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