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Mg2Tl3Hg8

Alexandria ALEX

Alex-ID: agm005644560 · Space group: P-1 (#2)

Basic Information

Formula
Mg2Tl3Hg8
Alex-ID
agm005644560
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
343.70
ų
Cell a
3.3939
Å
Cell b
13.1681
Å
Cell c
8.1323
Å
α angle
94.06
°
β angle
79.30
°
γ angle
75.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Tl3Hg8
Mg
2.00 · 15.4%
Tl
3.00 · 23.1%
Hg
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0513
eV/atom
Formation energy
-0.0089
eV/atom
Corrected total energy
-13.2913
eV
Raw total energy
-13.2913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_504_spg2

Decomposition

Tl4Hg3 Hg MgHg

Computed at

2023-06-16 02:02:05.016318

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: agm005644560).

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 agm005644560
data_agm005644560
_cell_length_a     3.39391
_cell_length_b     13.16806
_cell_length_c     8.13233
_cell_angle_alpha  94.06200
_cell_angle_beta   79.29811
_cell_angle_gamma  75.85041
_cell_volume       343.70082
_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 0.59758 0.70599 0.34898 1.00000
  Mg2 Mg 0.40242 0.29401 0.65102 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.74908 0.27053 0.02509 1.00000
  Tl3 Tl 0.25092 0.72947 0.97491 1.00000
  Hg1 Hg 0.92076 0.37809 0.39442 1.00000
  Hg2 Hg 0.07924 0.62191 0.60558 1.00000
  Hg3 Hg 0.92721 0.89545 0.31901 1.00000
  Hg4 Hg 0.07279 0.10455 0.68099 1.00000
  Hg5 Hg 0.29552 0.86811 0.66118 1.00000
  Hg6 Hg 0.66926 0.47305 0.80905 1.00000
  Hg7 Hg 0.33074 0.52695 0.19095 1.00000
  Hg8 Hg 0.70448 0.13189 0.33882 1.00000
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