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Ac(Ag3Au)2

Alexandria ALEX

Alex-ID: agm097500510 · Space group: P1 (#1)

Basic Information

Formula
Ac(Ag3Au)2
Alex-ID
agm097500510
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
197.48
ų
Cell a
4.8189
Å
Cell b
5.6550
Å
Cell c
7.3533
Å
α angle
83.55
°
β angle
96.29
°
γ angle
94.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Ag3Au)2
Ac
1.00 · 11.1%
Ag
6.00 · 66.7%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1319
eV/atom
Formation energy
-0.1447
eV/atom
Corrected total energy
-29.0730
eV
Raw total energy
-29.0730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2966
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6236_spg6

Decomposition

AcAu2 Ag

Computed at

2025-04-06 16:36:13

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: agm097500510).

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 agm097500510
data_agm097500510
_cell_length_a     4.81885
_cell_length_b     5.65495
_cell_length_c     7.35334
_cell_angle_alpha  83.55449
_cell_angle_beta   96.28927
_cell_angle_gamma  94.47099
_cell_volume       197.47864
_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 0.45910 0.53578 0.09054 1.00000
  Ag1 Ag 0.42240 0.06868 0.76668 1.00000
  Ag2 Ag 0.45050 0.56323 0.59426 1.00000
  Ag3 Ag 0.96442 0.77587 0.41551 1.00000
  Ag4 Ag 0.94978 0.34089 0.75190 1.00000
  Ag5 Ag 0.48904 0.03322 0.38572 1.00000
  Ag6 Ag 0.91082 0.81449 0.78790 1.00000
  Au1 Au 0.83259 0.06190 0.08004 1.00000
  Au2 Au 0.02135 0.30594 0.37745 1.00000
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