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Ac8NiAu6

Alexandria ALEX

Alex-ID: agm072194602 · Space group: R-3 (#148)

Basic Information

Formula
Ac8NiAu6
Alex-ID
agm072194602
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
501.88
ų
Cell a
8.3256
Å
Cell b
8.3256
Å
Cell c
8.3256
Å
α angle
71.24
°
β angle
71.24
°
γ angle
71.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8NiAu6
Ac
8.00 · 53.3%
Ni
1.00 · 6.7%
Au
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0696
eV/atom
Formation energy
-0.6241
eV/atom
Corrected total energy
-67.6767
eV
Raw total energy
-67.6767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2994
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Ac7Au3 AcNi AcAu

Computed at

2024-10-06 21:51:03.222860

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: agm072194602).

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 agm072194602
data_agm072194602
_cell_length_a     8.32558
_cell_length_b     8.32558
_cell_length_c     8.32558
_cell_angle_alpha  71.24396
_cell_angle_beta   71.24396
_cell_angle_gamma  71.24396
_cell_volume       501.87717
_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
  Ac1 Ac 0.32840 0.32840 0.32840 1.00000
  Ac2 Ac 0.67160 0.67160 0.67160 1.00000
  Ac3 Ac 0.83094 0.10870 0.34088 1.00000
  Ac4 Ac 0.34088 0.83094 0.10870 1.00000
  Ac5 Ac 0.10870 0.34088 0.83094 1.00000
  Ac6 Ac 0.16906 0.89130 0.65912 1.00000
  Ac7 Ac 0.65912 0.16906 0.89130 1.00000
  Ac8 Ac 0.89130 0.65912 0.16906 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.06483 0.67819 0.46408 1.00000
  Au2 Au 0.46408 0.06483 0.67819 1.00000
  Au3 Au 0.67819 0.46408 0.06483 1.00000
  Au4 Au 0.93517 0.32181 0.53592 1.00000
  Au5 Au 0.53592 0.93517 0.32181 1.00000
  Au6 Au 0.32181 0.53592 0.93517 1.00000
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