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VHgSbCl6

Alexandria ALEX

Alex-ID: agm005100154 · Space group: P312 (#149)

Basic Information

Formula
VHgSbCl6
Alex-ID
agm005100154
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
347.41
ų
Cell a
6.5894
Å
Cell b
6.5889
Å
Cell c
9.2394
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VHgSbCl6
V
1.00 · 11.1%
Hg
1.00 · 11.1%
Sb
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0454
eV/atom
Formation energy
-1.2918
eV/atom
Corrected total energy
-32.7516
eV
Raw total energy
-32.7516
eV

Electronic Structure

Indirect band gap
0.1901
eV
Direct band gap
0.1901
eV
DOS at Fermi level
5.8034
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABCD6_77_spg149

Decomposition

VCl3 Hg SbCl3

Computed at

2022-08-14 12:33:26.526275

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: agm005100154).

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 agm005100154
data_agm005100154
_cell_length_a     6.58941
_cell_length_b     6.58889
_cell_length_c     9.23938
_cell_angle_alpha  90.00365
_cell_angle_beta   90.00021
_cell_angle_gamma  60.00303
_cell_volume       347.41230
_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
  V1 V 0.66669 0.66666 0.50000 1.00000
  Hg1 Hg 0.99979 0.00007 0.99996 1.00000
  Sb1 Sb 0.33332 0.33333 0.49997 1.00000
  Cl1 Cl 0.97015 0.37757 0.34907 1.00000
  Cl2 Cl 0.37755 0.97015 0.65089 1.00000
  Cl3 Cl 0.65224 0.37755 0.65092 1.00000
  Cl4 Cl 0.97017 0.65228 0.65092 1.00000
  Cl5 Cl 0.37761 0.65228 0.34910 1.00000
  Cl6 Cl 0.65225 0.97017 0.34907 1.00000
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