Navigation

HEAS Data Platform · Materials Science Database

Ac3As4Au7

Alexandria ALEX

Alex-ID: agm008759554 · Space group: P-1 (#2)

Basic Information

Formula
Ac3As4Au7
Alex-ID
agm008759554
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
322.33
ų
Cell a
4.5772
Å
Cell b
9.1029
Å
Cell c
8.8478
Å
α angle
65.64
°
β angle
75.93
°
γ angle
76.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3As4Au7
Ac
3.00 · 21.4%
As
4.00 · 28.6%
Au
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-0.6539
eV/atom
Corrected total energy
-63.0196
eV
Raw total energy
-63.0196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0357
eV
DOS at Fermi level
4.2582
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_37_spg12

Decomposition

Ac2As3Au5 AcAu6 AcAs

Computed at

2024-03-03 01:08:21.523832

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: agm008759554).

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 agm008759554
data_agm008759554
_cell_length_a     4.57725
_cell_length_b     9.10288
_cell_length_c     8.84776
_cell_angle_alpha  65.63850
_cell_angle_beta   75.93233
_cell_angle_gamma  76.82124
_cell_volume       322.33462
_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 0.30770 0.18903 0.19365 1.00000
  Ac2 Ac 0.69230 0.81097 0.80635 1.00000
  Ac3 Ac 0.00000 0.50000 0.50000 1.00000
  As1 As 0.66831 0.21180 0.46057 1.00000
  As2 As 0.33169 0.78820 0.53943 1.00000
  As3 As 0.84342 0.36914 0.91991 1.00000
  As4 As 0.15658 0.63086 0.08009 1.00000
  Au1 Au 0.33307 0.51615 0.80067 1.00000
  Au2 Au 0.48767 0.81666 0.19174 1.00000
  Au3 Au 0.86267 0.89792 0.36504 1.00000
  Au4 Au 0.66693 0.48385 0.19933 1.00000
  Au5 Au 0.13733 0.10208 0.63496 1.00000
  Au6 Au 0.00000 0.00000 0.00000 1.00000
  Au7 Au 0.51233 0.18334 0.80826 1.00000
Get direct link