Navigation

HEAS Data Platform · Materials Science Database

HgBiSb

Alexandria ALEX

Alex-ID: agm005647322 · Space group: P2_1/m (#11)

Basic Information

Formula
HgBiSb
Alex-ID
agm005647322
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
220.49
ų
Cell a
4.2986
Å
Cell b
7.3848
Å
Cell c
8.4408
Å
α angle
55.37
°
β angle
90.04
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgBiSb
Hg
2.00 · 33.3%
Bi
2.00 · 33.3%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0749
eV/atom
Formation energy
0.0706
eV/atom
Corrected total energy
-16.3050
eV
Raw total energy
-16.3050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2000
eV
DOS at Fermi level
0.6377
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_692_spg11

Decomposition

BiSb Hg

Computed at

2023-06-18 09:15:17.875571

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: agm005647322).

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 agm005647322
data_agm005647322
_cell_length_a     4.29857
_cell_length_b     7.38479
_cell_length_c     8.44078
_cell_angle_alpha  55.37496
_cell_angle_beta   90.03894
_cell_angle_gamma  90.04567
_cell_volume       220.48800
_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 0.75092 0.26892 0.72885 1.00000
  Hg2 Hg 0.24908 0.73108 0.27115 1.00000
  Bi1 Bi 0.75018 0.66852 0.96117 1.00000
  Bi2 Bi 0.24982 0.33148 0.03883 1.00000
  Sb1 Sb 0.74984 0.84419 0.54208 1.00000
  Sb2 Sb 0.25016 0.15581 0.45792 1.00000
Get direct link