Navigation

HEAS Data Platform · Materials Science Database

As8Au

Alexandria ALEX

Alex-ID: agm005502276 · Space group: I4/mmm (#139)

Basic Information

Formula
As8Au
Alex-ID
agm005502276
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
213.03
ų
Cell a
7.4754
Å
Cell b
7.4754
Å
Cell c
7.4754
Å
α angle
94.37
°
β angle
94.37
°
γ angle
147.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As8Au
As
8.00 · 88.9%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.3750
eV/atom
Formation energy
0.3632
eV/atom
Corrected total energy
-37.2049
eV
Raw total energy
-37.2049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6100
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

As2Au As

Computed at

2023-03-19 11:50:23.184100

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: agm005502276).

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 agm005502276
data_agm005502276
_cell_length_a     7.47544
_cell_length_b     7.47544
_cell_length_c     7.47544
_cell_angle_alpha  94.36894
_cell_angle_beta   94.36894
_cell_angle_gamma  147.95621
_cell_volume       213.03171
_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 0.37325 0.62675 0.00000 1.00000
  As2 As 0.62675 0.37325 0.00000 1.00000
  As3 As 0.00000 0.37366 0.37366 1.00000
  As4 As 0.62675 0.62675 0.25350 1.00000
  As5 As 0.37366 0.00000 0.37366 1.00000
  As6 As 0.37325 0.37325 0.74650 1.00000
  As7 As 0.00000 0.62634 0.62634 1.00000
  As8 As 0.62634 0.00000 0.62634 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
Get direct link