Navigation

HEAS Data Platform · Materials Science Database

MnHgSbCl6

Alexandria ALEX

Alex-ID: agm005100140 · Space group: C2 (#5)

Basic Information

Formula
MnHgSbCl6
Alex-ID
agm005100140
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
332.50
ų
Cell a
6.8044
Å
Cell b
6.6601
Å
Cell c
8.5050
Å
α angle
98.45
°
β angle
94.19
°
γ angle
60.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnHgSbCl6
Mn
1.00 · 11.1%
Hg
1.00 · 11.1%
Sb
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0842
eV/atom
Formation energy
-1.1779
eV/atom
Corrected total energy
-31.7770
eV
Raw total energy
-31.7770
eV

Electronic Structure

Indirect band gap
0.4701
eV
Direct band gap
0.5653
eV
DOS at Fermi level
-0.2611
Total magnetisation
3.9393
μB

Additional Information

Prototype ID

ABCD6_77_spg149

Decomposition

HgCl MnCl2 SbCl3

Computed at

2022-08-14 06:46:59.265369

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: agm005100140).

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 agm005100140
data_agm005100140
_cell_length_a     6.80442
_cell_length_b     6.66007
_cell_length_c     8.50504
_cell_angle_alpha  98.44771
_cell_angle_beta   94.19060
_cell_angle_gamma  60.70615
_cell_volume       332.49510
_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 0.67072 0.66459 0.49998 1.00000
  Hg1 Hg 0.07064 0.96539 0.99998 1.00000
  Sb1 Sb 0.35080 0.32451 0.49999 1.00000
  Cl1 Cl 0.93401 0.38111 0.33050 1.00000
  Cl2 Cl 0.38818 0.98621 0.65836 1.00000
  Cl3 Cl 0.63188 0.37938 0.67825 1.00000
  Cl4 Cl 0.93475 0.68429 0.66945 1.00000
  Cl5 Cl 0.38751 0.62575 0.34165 1.00000
  Cl6 Cl 0.63126 0.98882 0.32173 1.00000
Get direct link