Navigation

HEAS Data Platform · Materials Science Database

Ba3(HgAu)4

Alexandria ALEX

Alex-ID: agm003380964 · Space group: Immm (#71)

Basic Information

Formula
Ba3(HgAu)4
Alex-ID
agm003380964
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
326.99
ų
Cell a
4.4184
Å
Cell b
4.8170
Å
Cell c
15.7043
Å
α angle
81.19
°
β angle
81.98
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(HgAu)4
Ba
3.00 · 27.3%
Hg
4.00 · 36.4%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0297
eV/atom
Formation energy
-0.5204
eV/atom
Corrected total energy
-26.0461
eV
Raw total energy
-26.0461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0314
eV
DOS at Fermi level
6.1166
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

BaHg4 BaAu2

Computed at

2022-02-09 01:27:50.822684

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: agm003380964).

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 agm003380964
data_agm003380964
_cell_length_a     4.41842
_cell_length_b     4.81697
_cell_length_c     15.70426
_cell_angle_alpha  81.19187
_cell_angle_beta   81.98089
_cell_angle_gamma  90.01969
_cell_volume       326.98814
_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
  Ba1 Ba 0.14790 0.64705 0.70493 1.00000
  Ba2 Ba 0.85212 0.35297 0.29508 1.00000
  Ba3 Ba 0.00002 0.00002 0.99999 1.00000
  Hg1 Hg 0.59525 0.09569 0.80818 1.00000
  Hg2 Hg 0.25264 0.25259 0.49410 1.00000
  Hg3 Hg 0.74739 0.74743 0.50591 1.00000
  Hg4 Hg 0.40478 0.90434 0.19182 1.00000
  Au1 Au 0.54176 0.54533 0.90875 1.00000
  Au2 Au 0.45828 0.45471 0.09123 1.00000
  Au3 Au 0.31033 0.81109 0.37758 1.00000
  Au4 Au 0.68970 0.18894 0.62243 1.00000
Get direct link