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MgTl5Hg6

Alexandria ALEX

Alex-ID: agm006111208 · Space group: C2/m (#12)

Basic Information

Formula
MgTl5Hg6
Alex-ID
agm006111208
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
340.51
ų
Cell a
8.9158
Å
Cell b
5.8431
Å
Cell c
8.0357
Å
α angle
68.68
°
β angle
79.79
°
γ angle
60.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTl5Hg6
Mg
1.00 · 8.3%
Tl
5.00 · 41.7%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0506
eV/atom
Formation energy
0.0156
eV/atom
Corrected total energy
-15.4040
eV
Raw total energy
-15.4040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9724
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_166_spg2

Decomposition

Tl4Hg3 Hg MgHg

Computed at

2023-09-01 04:29:19.878042

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: agm006111208).

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 agm006111208
data_agm006111208
_cell_length_a     8.91575
_cell_length_b     5.84306
_cell_length_c     8.03566
_cell_angle_alpha  68.67997
_cell_angle_beta   79.79227
_cell_angle_gamma  60.82911
_cell_volume       340.51126
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.18403 0.63193 1.00000
  Tl2 Tl 1.00000 0.65111 0.69778 1.00000
  Tl3 Tl 0.00000 0.34889 0.30222 1.00000
  Tl4 Tl 0.50000 0.50000 0.00000 1.00000
  Tl5 Tl 0.50000 0.81597 0.36807 1.00000
  Hg1 Hg 0.72258 0.82275 1.00000 1.00000
  Hg2 Hg 0.77455 0.05752 0.32048 1.00000
  Hg3 Hg 0.22545 0.62200 0.32048 1.00000
  Hg4 Hg 0.22545 0.94248 0.67952 1.00000
  Hg5 Hg 0.77455 0.37800 0.67952 1.00000
  Hg6 Hg 0.27742 0.17725 0.00000 1.00000
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