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Np2VHAu6

Alexandria ALEX

Alex-ID: agm007663570 · Space group: R-3m (#166)

Basic Information

Formula
Np2VHAu6
Alex-ID
agm007663570
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
194.62
ų
Cell a
7.3630
Å
Cell b
7.3630
Å
Cell c
7.3630
Å
α angle
46.92
°
β angle
46.92
°
γ angle
46.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2VHAu6
Np
2.00 · 20.0%
V
1.00 · 10.0%
H
1.00 · 10.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2827
eV/atom
Formation energy
0.0787
eV/atom
Corrected total energy
-57.1171
eV
Raw total energy
-57.1171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
23.9573
Total magnetisation
10.9768
μB

Additional Information

Prototype ID

ABC2D6_224_spg148

Decomposition

NpAu4 VH NpAu2

Computed at

2024-05-29 11:17:04.923012

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: agm007663570).

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 agm007663570
data_agm007663570
_cell_length_a     7.36304
_cell_length_b     7.36304
_cell_length_c     7.36304
_cell_angle_alpha  46.91874
_cell_angle_beta   46.91874
_cell_angle_gamma  46.91874
_cell_volume       194.62423
_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 0.70163 0.70163 0.70163 1.00000
  Np2 Np 0.29837 0.29837 0.29837 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.77094 0.26942 0.26942 1.00000
  Au2 Au 0.26942 0.26942 0.77094 1.00000
  Au3 Au 0.26942 0.77094 0.26942 1.00000
  Au4 Au 0.73058 0.22906 0.73058 1.00000
  Au5 Au 0.73058 0.73058 0.22906 1.00000
  Au6 Au 0.22906 0.73058 0.73058 1.00000
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