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Ba3Hg8Sb3

Alexandria ALEX

Alex-ID: agm005688712 · Space group: C2/m (#12)

Basic Information

Formula
Ba3Hg8Sb3
Alex-ID
agm005688712
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
473.88
ų
Cell a
5.2686
Å
Cell b
8.5249
Å
Cell c
11.4161
Å
α angle
83.21
°
β angle
76.66
°
γ angle
72.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Hg8Sb3
Ba
3.00 · 21.4%
Hg
8.00 · 57.1%
Sb
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0576
eV/atom
Formation energy
-0.3812
eV/atom
Corrected total energy
-26.3592
eV
Raw total energy
-26.3592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4872
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_72_spg12

Decomposition

Ba3(Hg2Sb)2 Ba11(HgSb2)6 Hg

Computed at

2023-06-29 11:45:31.920510

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: agm005688712).

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 agm005688712
data_agm005688712
_cell_length_a     5.26860
_cell_length_b     8.52490
_cell_length_c     11.41606
_cell_angle_alpha  83.20812
_cell_angle_beta   76.65854
_cell_angle_gamma  72.00029
_cell_volume       473.87754
_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 0.32409 0.70843 0.64339 1.00000
  Ba2 Ba 0.67591 0.29157 0.35661 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.12656 0.15420 0.59268 1.00000
  Hg2 Hg 0.87344 0.84580 0.40732 1.00000
  Hg3 Hg 0.89122 0.43114 0.78641 1.00000
  Hg4 Hg 0.10878 0.56886 0.21359 1.00000
  Hg5 Hg 0.59132 0.68843 0.12892 1.00000
  Hg6 Hg 0.40868 0.31157 0.87108 1.00000
  Hg7 Hg 0.35351 0.96276 0.33023 1.00000
  Hg8 Hg 0.64649 0.03724 0.66977 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.68020 0.77507 0.86452 1.00000
  Sb3 Sb 0.31980 0.22493 0.13548 1.00000
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