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MnVHgCl6

Alexandria ALEX

Alex-ID: agm005100320 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
MnVHgCl6
Alex-ID
agm005100320
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
294.59
ų
Cell a
6.1888
Å
Cell b
6.1887
Å
Cell c
8.8762
Å
α angle
89.55
°
β angle
90.45
°
γ angle
60.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnVHgCl6
Mn
1.00 · 11.1%
V
1.00 · 11.1%
Hg
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0604
eV/atom
Formation energy
-1.3601
eV/atom
Corrected total energy
-38.4130
eV
Raw total energy
-38.4130
eV

Electronic Structure

Indirect band gap
0.0914
eV
Direct band gap
0.1143
eV
DOS at Fermi level
5.7777
Total magnetisation
5.9996
μB

Additional Information

Prototype ID

ABCD6_77_spg149

Decomposition

VCl3 MnCl2 HgCl

Computed at

2022-12-21 19:34:43.790533

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: agm005100320).

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 agm005100320
data_agm005100320
_cell_length_a     6.18879
_cell_length_b     6.18874
_cell_length_c     8.87621
_cell_angle_alpha  89.55125
_cell_angle_beta   90.44733
_cell_angle_gamma  60.06940
_cell_volume       294.58935
_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
  Mn1 Mn 0.33227 0.33223 0.49995 1.00000
  V1 V 0.66587 0.66591 0.49998 1.00000
  Hg1 Hg 0.00849 0.00892 1.00000 1.00000
  Cl1 Cl 0.98475 0.36866 0.34816 1.00000
  Cl2 Cl 0.36868 0.98475 0.65183 1.00000
  Cl3 Cl 0.64670 0.36154 0.65197 1.00000
  Cl4 Cl 0.99084 0.64045 0.65272 1.00000
  Cl5 Cl 0.36164 0.64676 0.34803 1.00000
  Cl6 Cl 0.64053 0.99083 0.34727 1.00000
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