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Np8Bi6Au

Alexandria ALEX

Alex-ID: agm072117437 · Space group: R-3 (#148)

Basic Information

Formula
Np8Bi6Au
Alex-ID
agm072117437
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
478.44
ų
Cell a
8.3223
Å
Cell b
8.3223
Å
Cell c
8.3223
Å
α angle
68.21
°
β angle
68.21
°
γ angle
68.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np8Bi6Au
Np
8.00 · 53.3%
Bi
6.00 · 40.0%
Au
1.00 · 6.7%

Energy & Stability

Energy above hull
0.3483
eV/atom
Formation energy
0.2098
eV/atom
Corrected total energy
-126.9418
eV
Raw total energy
-126.9418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
62.7684
Total magnetisation
37.0316
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Np2Bi Bi NpAu2

Computed at

2024-10-11 08:18:55.811751

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: agm072117437).

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 agm072117437
data_agm072117437
_cell_length_a     8.32231
_cell_length_b     8.32231
_cell_length_c     8.32231
_cell_angle_alpha  68.21165
_cell_angle_beta   68.21165
_cell_angle_gamma  68.21165
_cell_volume       478.43985
_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 0.66159 0.66159 0.66159 1.00000
  Np2 Np 0.33841 0.33841 0.33841 1.00000
  Np3 Np 0.22223 0.64390 0.91988 1.00000
  Np4 Np 0.64390 0.91988 0.22223 1.00000
  Np5 Np 0.91988 0.22223 0.64390 1.00000
  Np6 Np 0.77777 0.35610 0.08012 1.00000
  Np7 Np 0.35610 0.08012 0.77777 1.00000
  Np8 Np 0.08012 0.77777 0.35610 1.00000
  Bi1 Bi 0.92045 0.52279 0.27716 1.00000
  Bi2 Bi 0.52279 0.27716 0.92045 1.00000
  Bi3 Bi 0.27716 0.92045 0.52279 1.00000
  Bi4 Bi 0.07955 0.47721 0.72284 1.00000
  Bi5 Bi 0.47721 0.72284 0.07955 1.00000
  Bi6 Bi 0.72284 0.07955 0.47721 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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