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AcZnAu

Alexandria ALEX

Alex-ID: agm013572032 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
AcZnAu
Alex-ID
agm013572032
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.94
ų
Cell a
5.8624
Å
Cell b
5.8624
Å
Cell c
6.5228
Å
α angle
81.29
°
β angle
98.71
°
γ angle
131.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcZnAu
Ac
2.00 · 33.3%
Zn
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0938
eV/atom
Formation energy
-0.5536
eV/atom
Corrected total energy
-20.6499
eV
Raw total energy
-20.6499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
4.8337
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_434_spg12

Decomposition

AcZnAu

Computed at

2025-04-15 23:22:30

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: agm013572032).

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 agm013572032
data_agm013572032
_cell_length_a     5.86236
_cell_length_b     5.86236
_cell_length_c     6.52281
_cell_angle_alpha  81.28934
_cell_angle_beta   98.71066
_cell_angle_gamma  131.74447
_cell_volume       164.94017
_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 0.12376 0.87624 0.28593 1.00000
  Ac2 Ac 0.87624 0.12376 0.71407 1.00000
  Zn1 Zn 0.40022 0.59978 0.10126 1.00000
  Zn2 Zn 0.59978 0.40022 0.89874 1.00000
  Au1 Au 0.81774 0.18226 0.21939 1.00000
  Au2 Au 0.18226 0.81774 0.78061 1.00000
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