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Mg7Tl3Hg

Alexandria ALEX

Alex-ID: agm003582811 · Space group: Immm (#71)

Basic Information

Formula
Mg7Tl3Hg
Alex-ID
agm003582811
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
274.74
ų
Cell a
5.5543
Å
Cell b
7.6157
Å
Cell c
7.6157
Å
α angle
91.42
°
β angle
111.37
°
γ angle
111.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg7Tl3Hg
Mg
7.00 · 63.6%
Tl
3.00 · 27.3%
Hg
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0967
eV/atom
Formation energy
0.0138
eV/atom
Corrected total energy
-18.4704
eV
Raw total energy
-18.4704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0203
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_119_spg71

Decomposition

Mg2Tl Mg2Hg Tl

Computed at

2022-04-02 23:35:18.510582

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: agm003582811).

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 agm003582811
data_agm003582811
_cell_length_a     5.55433
_cell_length_b     7.61575
_cell_length_c     7.61575
_cell_angle_alpha  91.41955
_cell_angle_beta   111.36777
_cell_angle_gamma  111.36777
_cell_volume       274.73540
_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 0.17897 0.18773 0.18773 1.00000
  Mg2 Mg 0.32927 0.06146 0.59575 1.00000
  Mg3 Mg 0.67073 0.40425 0.93854 1.00000
  Mg4 Mg 0.32927 0.59575 0.06146 1.00000
  Mg5 Mg 0.00000 0.50000 0.50000 1.00000
  Mg6 Mg 0.67073 0.93854 0.40425 1.00000
  Mg7 Mg 0.82103 0.81227 0.81227 1.00000
  Tl1 Tl 0.00000 0.76744 0.23256 1.00000
  Tl2 Tl 0.50000 0.00000 0.00000 1.00000
  Tl3 Tl 0.00000 0.23256 0.76744 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
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