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NpZn(H4Au)2

Alexandria ALEX

Alex-ID: agm007479733 · Space group: P1 (#1)

Basic Information

Formula
NpZn(H4Au)2
Alex-ID
agm007479733
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
131.33
ų
Cell a
4.8481
Å
Cell b
5.8607
Å
Cell c
5.0228
Å
α angle
100.39
°
β angle
100.34
°
γ angle
105.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpZn(H4Au)2
Np
1.00 · 8.3%
Zn
1.00 · 8.3%
H
8.00 · 66.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2374
eV/atom
Formation energy
0.0691
eV/atom
Corrected total energy
-45.8629
eV
Raw total energy
-45.8629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
6.4989
Total magnetisation
4.0342
μB

Additional Information

Prototype ID

ABC2D8_369_spg2

Decomposition

ZnAu Zn2Au3 NpH3 H6Au

Computed at

2024-02-08 06:19:07

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: agm007479733).

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 agm007479733
data_agm007479733
_cell_length_a     4.84807
_cell_length_b     5.86071
_cell_length_c     5.02283
_cell_angle_alpha  100.38629
_cell_angle_beta   100.33926
_cell_angle_gamma  105.47204
_cell_volume       131.33275
_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 0.42503 0.53399 0.98126 1.00000
  Zn1 Zn 0.02633 0.94333 0.01114 1.00000
  H1 H 0.12846 0.23472 0.07947 1.00000
  H2 H 0.86250 0.84498 0.33004 1.00000
  H3 H 0.67842 0.84086 0.86348 1.00000
  H4 H 0.44011 0.01940 0.45759 1.00000
  H5 H 0.38055 0.56595 0.48749 1.00000
  H6 H 0.80804 0.37127 0.84398 1.00000
  H7 H 0.26224 0.83497 0.85881 1.00000
  H8 H 0.64297 0.26167 0.14624 1.00000
  Au1 Au 0.13988 0.73505 0.44685 1.00000
  Au2 Au 0.70545 0.31382 0.49364 1.00000
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