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AcZn3Au

Alexandria ALEX

Alex-ID: agm016572870 · Space group: Cmcm (#63)

Basic Information

Formula
AcZn3Au
Alex-ID
agm016572870
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
216.80
ų
Cell a
6.3271
Å
Cell b
6.3271
Å
Cell c
6.3499
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcZn3Au
Ac
2.00 · 20.0%
Zn
6.00 · 60.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.4390
eV/atom
Corrected total energy
-26.8308
eV
Raw total energy
-26.8308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
4.9051
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_3897_spg11

Decomposition

Ac3(ZnAu)4 Ac3(ZnAu2)2 Ac2Zn17

Computed at

2025-03-01 00:57:33

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: agm016572870).

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 agm016572870
data_agm016572870
_cell_length_a     6.32708
_cell_length_b     6.32708
_cell_length_c     6.34995
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.47603
_cell_volume       216.79762
_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 0.23782 0.76218 0.25000 1.00000
  Ac2 Ac 0.76218 0.23782 0.75000 1.00000
  Zn1 Zn 0.27621 0.27621 0.00000 1.00000
  Zn2 Zn 0.72379 0.72379 0.00000 1.00000
  Zn3 Zn 0.27621 0.27621 0.50000 1.00000
  Zn4 Zn 0.72379 0.72379 0.50000 1.00000
  Zn5 Zn 0.89197 0.10803 0.25000 1.00000
  Zn6 Zn 0.10803 0.89197 0.75000 1.00000
  Au1 Au 0.65231 0.34769 0.25000 1.00000
  Au2 Au 0.34769 0.65231 0.75000 1.00000
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