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Ac3(BiAu2)2

Alexandria ALEX

Alex-ID: agm005674244 · Space group: C2/m (#12)

Basic Information

Formula
Ac3(BiAu2)2
Alex-ID
agm005674244
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.85
ų
Cell a
4.9285
Å
Cell b
6.6819
Å
Cell c
9.5449
Å
α angle
67.76
°
β angle
75.04
°
γ angle
68.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(BiAu2)2
Ac
3.00 · 33.3%
Bi
2.00 · 22.2%
Au
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0564
eV/atom
Formation energy
-0.7845
eV/atom
Corrected total energy
-40.2572
eV
Raw total energy
-40.2572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9880
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_33_spg2

Decomposition

AcBi AcAu2 Ac3Bi4Au3

Computed at

2023-06-26 17:53:53.030270

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: agm005674244).

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 agm005674244
data_agm005674244
_cell_length_a     4.92850
_cell_length_b     6.68186
_cell_length_c     9.54487
_cell_angle_alpha  67.75929
_cell_angle_beta   75.03818
_cell_angle_gamma  68.35856
_cell_volume       267.85252
_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 0.34644 0.62795 0.67916 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.65356 0.37205 0.32084 1.00000
  Bi1 Bi 0.37390 0.97018 0.28201 1.00000
  Bi2 Bi 0.62610 0.02982 0.71799 1.00000
  Au1 Au 0.23885 0.45162 0.07068 1.00000
  Au2 Au 0.76115 0.54838 0.92932 1.00000
  Au3 Au 0.04456 0.29540 0.61548 1.00000
  Au4 Au 0.95544 0.70460 0.38452 1.00000
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