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Ac2BeZnAu6

Alexandria ALEX

Alex-ID: agm004932112 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ac2BeZnAu6
Alex-ID
agm004932112
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
224.14
ų
Cell a
6.5738
Å
Cell b
7.0764
Å
Cell c
7.0840
Å
α angle
55.37
°
β angle
62.28
°
γ angle
89.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2BeZnAu6
Ac
2.00 · 20.0%
Be
1.00 · 10.0%
Zn
1.00 · 10.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
-0.5504
eV/atom
Corrected total energy
-38.3897
eV
Raw total energy
-38.3896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
3.9449
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_241_spg139

Decomposition

AcZn2Au3 Be5Au AcZnAu2 AcAu3

Computed at

2022-07-21 15:07:06.767028

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: agm004932112).

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 agm004932112
data_agm004932112
_cell_length_a     6.57376
_cell_length_b     7.07636
_cell_length_c     7.08397
_cell_angle_alpha  55.36692
_cell_angle_beta   62.27665
_cell_angle_gamma  89.77806
_cell_volume       224.13989
_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 0.77865 0.22127 0.44335 1.00000
  Ac2 Ac 0.22136 0.77873 0.55664 1.00000
  Be1 Be 1.00000 1.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.24099 0.30004 0.52017 1.00000
  Au2 Au 0.70228 0.76016 0.05751 1.00000
  Au3 Au 0.23988 0.75927 0.06235 1.00000
  Au4 Au 0.76012 0.24072 0.93765 1.00000
  Au5 Au 0.29772 0.23983 0.94250 1.00000
  Au6 Au 0.75900 0.69996 0.47983 1.00000
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