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Ac2NiAu2

Alexandria ALEX

Alex-ID: agm003403294 · Space group: C2/m (#12)

Basic Information

Formula
Ac2NiAu2
Alex-ID
agm003403294
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
268.35
ų
Cell a
4.2255
Å
Cell b
6.1850
Å
Cell c
11.1275
Å
α angle
86.52
°
β angle
79.05
°
γ angle
70.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2NiAu2
Ac
4.00 · 40.0%
Ni
2.00 · 20.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-0.6646
eV/atom
Corrected total energy
-47.7572
eV
Raw total energy
-47.7572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0487
eV
DOS at Fermi level
5.1436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_497_spg12

Decomposition

Ac3Au4 AcNi5 AcAu

Computed at

2022-02-11 08:01:56.488330

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: agm003403294).

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 agm003403294
data_agm003403294
_cell_length_a     4.22552
_cell_length_b     6.18495
_cell_length_c     11.12749
_cell_angle_alpha  86.52112
_cell_angle_beta   79.05488
_cell_angle_gamma  70.02579
_cell_volume       268.34538
_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 0.69689 0.24580 0.36042 1.00000
  Ac2 Ac 0.92054 0.27300 0.88592 1.00000
  Ac3 Ac 0.30311 0.75420 0.63958 1.00000
  Ac4 Ac 0.07946 0.72700 0.11408 1.00000
  Ni1 Ni 0.58436 0.13619 0.69509 1.00000
  Ni2 Ni 0.41564 0.86381 0.30491 1.00000
  Au1 Au 0.04783 0.31574 0.58859 1.00000
  Au2 Au 0.64449 0.83144 0.87957 1.00000
  Au3 Au 0.95217 0.68426 0.41141 1.00000
  Au4 Au 0.35551 0.16856 0.12043 1.00000
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