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Ac3Zn8Au3

Alexandria ALEX

Alex-ID: agm005688062 · Space group: C2/m (#12)

Basic Information

Formula
Ac3Zn8Au3
Alex-ID
agm005688062
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.39
ų
Cell a
4.6112
Å
Cell b
8.6248
Å
Cell c
8.7124
Å
α angle
66.09
°
β angle
74.65
°
γ angle
74.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Zn8Au3
Ac
3.00 · 21.4%
Zn
8.00 · 57.1%
Au
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0307
eV/atom
Formation energy
-0.4370
eV/atom
Corrected total energy
-38.5013
eV
Raw total energy
-38.5013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0377
eV
DOS at Fermi level
7.5648
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Ac3(ZnAu)4 Ac3(ZnAu2)2 Ac2Zn17

Computed at

2023-06-29 11:50:47.943791

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: agm005688062).

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 agm005688062
data_agm005688062
_cell_length_a     4.61121
_cell_length_b     8.62481
_cell_length_c     8.71242
_cell_angle_alpha  66.08992
_cell_angle_beta   74.65477
_cell_angle_gamma  74.49500
_cell_volume       300.39391
_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 0.29518 0.70642 0.70322 1.00000
  Ac2 Ac 0.70482 0.29358 0.29678 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.13339 0.15077 0.58245 1.00000
  Zn2 Zn 0.86661 0.84923 0.41755 1.00000
  Zn3 Zn 0.86565 0.42312 0.84558 1.00000
  Zn4 Zn 0.13435 0.57688 0.15442 1.00000
  Zn5 Zn 0.49770 0.68965 0.31495 1.00000
  Zn6 Zn 0.50230 0.31035 0.68505 1.00000
  Zn7 Zn 0.33926 0.01028 0.31120 1.00000
  Zn8 Zn 0.66074 0.98972 0.68880 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Au2 Au 0.65297 0.70830 0.98576 1.00000
  Au3 Au 0.34703 0.29170 0.01424 1.00000
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