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AcY5Au6

Alexandria ALEX

Alex-ID: agm006136397 · Space group: Cmmm (#65)

Basic Information

Formula
AcY5Au6
Alex-ID
agm006136397
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
295.10
ų
Cell a
5.1789
Å
Cell b
7.2802
Å
Cell c
8.2535
Å
α angle
90.00
°
β angle
108.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcY5Au6
Y
5.00 · 41.7%
Ac
1.00 · 8.3%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0510
eV/atom
Formation energy
-0.8225
eV/atom
Corrected total energy
-65.9584
eV
Raw total energy
-65.9584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
6.0240
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

YAu AcAu

Computed at

2023-09-11 11:44:29.696759

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: agm006136397).

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 agm006136397
data_agm006136397
_cell_length_a     5.17887
_cell_length_b     7.28022
_cell_length_c     8.25347
_cell_angle_alpha  89.99908
_cell_angle_beta   108.49967
_cell_angle_gamma  89.99995
_cell_volume       295.10316
_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
  Y1 Y 0.66459 0.50001 0.33081 1.00000
  Y2 Y 0.33084 1.00000 0.66070 1.00000
  Y3 Y 0.00000 0.50000 0.00000 1.00000
  Y4 Y 0.66916 0.00000 0.33930 1.00000
  Y5 Y 0.33541 0.49999 0.66919 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.82706 0.74181 0.65086 1.00000
  Au2 Au 0.82706 0.25818 0.65086 1.00000
  Au3 Au 0.50001 0.27167 0.00001 1.00000
  Au4 Au 0.49999 0.72833 0.99999 1.00000
  Au5 Au 0.17294 0.74182 0.34914 1.00000
  Au6 Au 0.17294 0.25819 0.34914 1.00000
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