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Ac6Ni3Au2

Alexandria ALEX

Alex-ID: agm005605151 · Space group: C2/m (#12)

Basic Information

Formula
Ac6Ni3Au2
Alex-ID
agm005605151
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
359.82
ų
Cell a
7.5257
Å
Cell b
7.5268
Å
Cell c
7.7528
Å
α angle
80.68
°
β angle
71.10
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Ni3Au2
Ac
6.00 · 54.5%
Ni
3.00 · 27.3%
Au
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0410
eV/atom
Formation energy
-0.4075
eV/atom
Corrected total energy
-53.0400
eV
Raw total energy
-53.0400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0305
eV
DOS at Fermi level
5.9546
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

Ac7Au3 AcNi AcAu

Computed at

2023-06-12 18:01:47.075847

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: agm005605151).

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 agm005605151
data_agm005605151
_cell_length_a     7.52571
_cell_length_b     7.52675
_cell_length_c     7.75284
_cell_angle_alpha  80.67887
_cell_angle_beta   71.09619
_cell_angle_gamma  60.00457
_cell_volume       359.82107
_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 0.40797 0.66481 0.77605 1.00000
  Ac2 Ac 0.74265 0.00000 0.77810 1.00000
  Ac3 Ac 0.07277 0.33519 0.77605 1.00000
  Ac4 Ac 0.25735 1.00000 0.22190 1.00000
  Ac5 Ac 0.59203 0.33519 0.22395 1.00000
  Ac6 Ac 0.92723 0.66481 0.22395 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.33258 0.33484 1.00000 1.00000
  Ni3 Ni 0.66742 0.66516 0.00000 1.00000
  Au1 Au 0.16628 0.66744 0.50000 1.00000
  Au2 Au 0.83372 0.33256 0.50000 1.00000
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