Navigation

HEAS Data Platform · Materials Science Database

HgAsAu

Alexandria ALEX

Alex-ID: agm005690269 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
HgAsAu
Alex-ID
agm005690269
Elements
3
Sites
12
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
269.58
ų
Cell a
6.3350
Å
Cell b
6.1298
Å
Cell c
8.7054
Å
α angle
79.16
°
β angle
68.66
°
γ angle
58.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgAsAu
Hg
4.00 · 33.3%
As
4.00 · 33.3%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1418
eV/atom
Formation energy
0.1241
eV/atom
Corrected total energy
-31.6624
eV
Raw total energy
-31.6624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2116
eV
DOS at Fermi level
2.9728
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7633_spg70

Decomposition

As2Au Hg Au

Computed at

2023-06-16 21:16:33.567314

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: agm005690269).

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 agm005690269
data_agm005690269
_cell_length_a     6.33499
_cell_length_b     6.12976
_cell_length_c     8.70540
_cell_angle_alpha  79.16283
_cell_angle_beta   68.66289
_cell_angle_gamma  58.88608
_cell_volume       269.57884
_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
  Hg1 Hg 0.30698 1.00000 0.38604 1.00000
  Hg2 Hg 0.69302 0.00000 0.61396 1.00000
  Hg3 Hg 0.44302 0.50000 0.11396 1.00000
  Hg4 Hg 0.05698 0.50000 0.88604 1.00000
  As1 As 0.04618 0.50000 0.50000 1.00000
  As2 As 0.29618 0.00000 0.00000 1.00000
  As3 As 0.45382 0.50000 0.50000 1.00000
  As4 As 0.70382 1.00000 1.00000 1.00000
  Au1 Au 0.87500 0.75000 0.25000 1.00000
  Au2 Au 0.87500 0.25000 0.75000 1.00000
  Au3 Au 0.87500 0.25000 0.25000 1.00000
  Au4 Au 0.37500 0.75000 0.75000 1.00000
Get direct link