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As3Au

Alexandria ALEX

Alex-ID: agm005490780 · Space group: I4/mmm (#139)

Basic Information

Formula
As3Au
Alex-ID
agm005490780
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
162.15
ų
Cell a
11.9611
Å
Cell b
11.9611
Å
Cell c
11.9611
Å
α angle
162.07
°
β angle
162.07
°
γ angle
25.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As3Au
As
6.00 · 75.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3857
eV/atom
Formation energy
0.3592
eV/atom
Corrected total energy
-31.5782
eV
Raw total energy
-31.5782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_974_spg139

Decomposition

As2Au As

Computed at

2023-03-18 08:26:29.783244

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: agm005490780).

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 agm005490780
data_agm005490780
_cell_length_a     11.96112
_cell_length_b     11.96112
_cell_length_c     11.96112
_cell_angle_alpha  162.06914
_cell_angle_beta   162.06914
_cell_angle_gamma  25.46376
_cell_volume       162.14860
_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
  As1 As 0.00000 0.50000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.50000 1.00000
  As3 As 0.75000 0.25000 0.50000 1.00000
  As4 As 0.25000 0.75000 0.50000 1.00000
  As5 As 0.85443 0.85443 0.00000 1.00000
  As6 As 0.14557 0.14557 0.00000 1.00000
  Au1 Au 0.60004 0.60004 0.00000 1.00000
  Au2 Au 0.39996 0.39996 0.00000 1.00000
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