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VCoHgCl6

Alexandria ALEX

Alex-ID: agm005100372 · Space group: P312 (#149)

Basic Information

Formula
VCoHgCl6
Alex-ID
agm005100372
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
279.49
ų
Cell a
5.9954
Å
Cell b
5.9942
Å
Cell c
8.9786
Å
α angle
89.97
°
β angle
89.99
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCoHgCl6
V
1.00 · 11.1%
Co
1.00 · 11.1%
Hg
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0803
eV/atom
Formation energy
-1.1656
eV/atom
Corrected total energy
-34.6166
eV
Raw total energy
-34.6166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
8.9587
Total magnetisation
2.0001
μB

Additional Information

Prototype ID

ABCD6_77_spg149

Decomposition

CoCl2 VCl3 HgCl

Computed at

2022-08-14 09:47:25.703907

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: agm005100372).

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 agm005100372
data_agm005100372
_cell_length_a     5.99537
_cell_length_b     5.99420
_cell_length_c     8.97862
_cell_angle_alpha  89.97134
_cell_angle_beta   89.99267
_cell_angle_gamma  60.01734
_cell_volume       279.48796
_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 0.66681 0.66667 0.49997 1.00000
  Co1 Co 0.33336 0.33335 0.50001 1.00000
  Hg1 Hg 0.99963 1.00000 0.99999 1.00000
  Cl1 Cl 0.01090 0.35777 0.35393 1.00000
  Cl2 Cl 0.35793 0.01073 0.64613 1.00000
  Cl3 Cl 0.63109 0.35804 0.64618 1.00000
  Cl4 Cl 0.01089 0.63124 0.64607 1.00000
  Cl5 Cl 0.35799 0.63124 0.35378 1.00000
  Cl6 Cl 0.63116 0.01102 0.35386 1.00000
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