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Ac8Ni5Au

Alexandria ALEX

Alex-ID: agm006104792 · Space group: I-4 (#82)

Basic Information

Formula
Ac8Ni5Au
Alex-ID
agm006104792
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
411.12
ų
Cell a
8.1157
Å
Cell b
8.1157
Å
Cell c
8.1157
Å
α angle
108.49
°
β angle
111.44
°
γ angle
108.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Ni5Au
Ac
8.00 · 57.1%
Ni
5.00 · 35.7%
Au
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0571
eV/atom
Formation energy
-0.2580
eV/atom
Corrected total energy
-68.6770
eV
Raw total energy
-68.6769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Ac2Ni Ac7Au3 AcNi

Computed at

2023-08-11 06:01:46.319059

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: agm006104792).

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 agm006104792
data_agm006104792
_cell_length_a     8.11571
_cell_length_b     8.11571
_cell_length_c     8.11571
_cell_angle_alpha  108.49363
_cell_angle_beta   111.44460
_cell_angle_gamma  108.49364
_cell_volume       411.12086
_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 0.11434 0.75599 0.98715 1.00000
  Ac2 Ac 0.01285 0.12719 0.76884 1.00000
  Ac3 Ac 0.72395 0.24634 0.37512 1.00000
  Ac4 Ac 0.62488 0.34883 0.87122 1.00000
  Ac5 Ac 0.52239 0.65117 0.27605 1.00000
  Ac6 Ac 0.64165 0.87281 0.88566 1.00000
  Ac7 Ac 0.23116 0.24401 0.35835 1.00000
  Ac8 Ac 0.12878 0.75366 0.47761 1.00000
  Ni1 Ni 0.02496 0.39905 0.12277 1.00000
  Ni2 Ni 0.87723 0.90219 0.27628 1.00000
  Ni3 Ni 0.72372 0.60095 0.62591 1.00000
  Ni4 Ni 0.50000 0.00000 0.50000 1.00000
  Ni5 Ni 0.37409 0.09781 0.97504 1.00000
  Au1 Au 0.25000 0.50000 0.75000 1.00000
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