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Ac(Ag2Au3)2

Alexandria ALEX

Alex-ID: agm003662006 · Space group: I-42m (#121)

Basic Information

Formula
Ac(Ag2Au3)2
Alex-ID
agm003662006
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
251.23
ų
Cell a
7.1775
Å
Cell b
7.1775
Å
Cell c
7.1775
Å
α angle
85.88
°
β angle
122.41
°
γ angle
122.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Ag2Au3)2
Ac
1.00 · 9.1%
Ag
4.00 · 36.4%
Au
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2388
eV/atom
Formation energy
-0.0558
eV/atom
Corrected total energy
-35.7917
eV
Raw total energy
-35.7917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0232
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

AgAu Ac(AgAu2)2

Computed at

2022-04-08 10:08:19.427773

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: agm003662006).

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 agm003662006
data_agm003662006
_cell_length_a     7.17750
_cell_length_b     7.17750
_cell_length_c     7.17750
_cell_angle_alpha  85.87762
_cell_angle_beta   122.40792
_cell_angle_gamma  122.40792
_cell_volume       251.23464
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 1.00000 0.24763 0.55512 1.00000
  Ag2 Ag 0.69250 0.44488 0.44488 1.00000
  Ag3 Ag 1.00000 0.55512 0.24763 1.00000
  Ag4 Ag 0.30750 0.75237 0.75237 1.00000
  Au1 Au 0.00000 0.90044 0.43519 1.00000
  Au2 Au 0.00000 0.43519 0.90044 1.00000
  Au3 Au 0.53475 0.09956 0.09956 1.00000
  Au4 Au 0.50000 0.00000 0.50000 1.00000
  Au5 Au 0.46525 0.56481 0.56481 1.00000
  Au6 Au 0.50000 0.50000 0.00000 1.00000
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