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Hg2Sb3

Alexandria ALEX

Alex-ID: agm005506601 · Space group: Fdd2 (#43)

Basic Information

Formula
Hg2Sb3
Alex-ID
agm005506601
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
293.41
ų
Cell a
9.5311
Å
Cell b
7.6114
Å
Cell c
7.3358
Å
α angle
79.21
°
β angle
51.67
°
γ angle
49.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2Sb3
Hg
4.00 · 40.0%
Sb
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1764
eV/atom
Formation energy
0.1764
eV/atom
Corrected total energy
-24.4143
eV
Raw total energy
-24.4143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0331
eV
DOS at Fermi level
3.7460
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_555_spg43

Decomposition

Sb Hg

Computed at

2023-03-20 12:58:36.416249

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: agm005506601).

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 agm005506601
data_agm005506601
_cell_length_a     9.53106
_cell_length_b     7.61145
_cell_length_c     7.33582
_cell_angle_alpha  79.20941
_cell_angle_beta   51.67200
_cell_angle_gamma  49.11859
_cell_volume       293.40612
_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 0.48051 0.40259 0.79313 1.00000
  Hg2 Hg 0.32378 0.79313 0.40259 1.00000
  Hg3 Hg 0.84741 0.76949 0.92622 1.00000
  Hg4 Hg 0.45687 0.92622 0.76949 1.00000
  Sb1 Sb 0.43690 0.26086 0.49322 1.00000
  Sb2 Sb 0.80902 0.49322 0.26086 1.00000
  Sb3 Sb 0.98914 0.81310 0.44098 1.00000
  Sb4 Sb 0.75678 0.44098 0.81310 1.00000
  Sb5 Sb 0.94980 0.05020 0.05020 1.00000
  Sb6 Sb 0.19980 0.30020 0.30020 1.00000
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