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AcYb3Au2

Alexandria ALEX

Alex-ID: agm102192524 · Space group: P6/mmm (#191)

Basic Information

Formula
AcYb3Au2
Alex-ID
agm102192524
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
190.22
ų
Cell a
7.1889
Å
Cell b
7.1889
Å
Cell c
4.2501
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcYb3Au2
Ac
1.00 · 16.7%
Yb
3.00 · 50.0%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1129
eV/atom
Formation energy
-0.5791
eV/atom
Corrected total energy
-18.7157
eV
Raw total energy
-18.7157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.9877
Total magnetisation
-0.3554
μB

Additional Information

Prototype ID

AB2C3_611_spg65

Decomposition

Yb2Au Ac7Au3 YbAu

Computed at

2025-04-13 20:11:01

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: agm102192524).

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 agm102192524
data_agm102192524
_cell_length_a     7.18887
_cell_length_b     7.18887
_cell_length_c     4.25011
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       190.21794
_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
  Yb1 Yb 0.50000 0.50000 0.50000 1.00000
  Yb2 Yb 0.50000 0.00000 0.50000 1.00000
  Yb3 Yb 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.66667 0.33333 0.00000 1.00000
  Au2 Au 0.33333 0.66667 0.00000 1.00000
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