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Th2NpAu6

Alexandria ALEX

Alex-ID: agm013936631 · Space group: R-3m (#166)

Basic Information

Formula
Th2NpAu6
Alex-ID
agm013936631
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
202.56
ų
Cell a
5.8734
Å
Cell b
5.8734
Å
Cell c
5.8734
Å
α angle
90.76
°
β angle
90.76
°
γ angle
90.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2NpAu6
Th
2.00 · 22.2%
Np
1.00 · 11.1%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-0.5404
eV/atom
Corrected total energy
-52.3133
eV
Raw total energy
-52.3133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
13.4790
Total magnetisation
4.4528
μB

Additional Information

Prototype ID

AB2C6_4824_spg10

Decomposition

ThAu3 Np

Computed at

2024-09-13 11:08:54.122341

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: agm013936631).

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 agm013936631
data_agm013936631
_cell_length_a     5.87340
_cell_length_b     5.87340
_cell_length_c     5.87340
_cell_angle_alpha  90.76278
_cell_angle_beta   90.76278
_cell_angle_gamma  90.76278
_cell_volume       202.55921
_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
  Th1 Th 0.67196 0.67196 0.67196 1.00000
  Th2 Th 0.32804 0.32804 0.32804 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.16650 0.50000 0.83350 1.00000
  Au2 Au 0.83350 0.16650 0.50000 1.00000
  Au3 Au 0.83350 0.50000 0.16650 1.00000
  Au4 Au 0.50000 0.16650 0.83350 1.00000
  Au5 Au 0.16650 0.83350 0.50000 1.00000
  Au6 Au 0.50000 0.83350 0.16650 1.00000
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