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BaHg2SbAu

Alexandria ALEX

Alex-ID: agm005004663 · Space group: Imm2 (#44)

Basic Information

Formula
BaHg2SbAu
Alex-ID
agm005004663
Elements
4
Sites
5
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
148.10
ų
Cell a
5.0806
Å
Cell b
5.1685
Å
Cell c
6.7039
Å
α angle
112.67
°
β angle
112.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaHg2SbAu
Ba
1.00 · 20.0%
Hg
2.00 · 40.0%
Sb
1.00 · 20.0%
Au
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1167
eV/atom
Formation energy
-0.4389
eV/atom
Corrected total energy
-12.2391
eV
Raw total energy
-12.2391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2092
eV
DOS at Fermi level
1.6314
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_49_spg119

Decomposition

BaSbAu Hg

Computed at

2022-07-05 02:00:53.311583

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: agm005004663).

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 agm005004663
data_agm005004663
_cell_length_a     5.08059
_cell_length_b     5.16854
_cell_length_c     6.70387
_cell_angle_alpha  112.67415
_cell_angle_beta   112.26740
_cell_angle_gamma  90.00000
_cell_volume       148.10372
_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 0.45073 0.45073 0.90146 1.00000
  Hg1 Hg 0.68963 0.18963 0.37926 1.00000
  Hg2 Hg 0.05454 0.05454 0.10909 1.00000
  Sb1 Sb 0.20796 0.70796 0.41592 1.00000
  Au1 Au 0.80928 0.80928 0.61855 1.00000
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