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Mg5TlHg3

Alexandria ALEX

Alex-ID: agm003567784 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Mg5TlHg3
Alex-ID
agm003567784
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
404.99
ų
Cell a
6.2581
Å
Cell b
8.6454
Å
Cell c
8.6440
Å
α angle
120.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5TlHg3
Mg
10.00 · 55.6%
Tl
2.00 · 11.1%
Hg
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
-0.1425
eV/atom
Corrected total energy
-25.4098
eV
Raw total energy
-25.4098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4490
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

Mg5Hg3 Tl

Computed at

2022-03-25 01:04:17.563046

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: agm003567784).

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 agm003567784
data_agm003567784
_cell_length_a     6.25812
_cell_length_b     8.64536
_cell_length_c     8.64397
_cell_angle_alpha  120.00529
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       404.99326
_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 0.66668 0.33335 1.00000
  Mg2 Mg 0.50000 0.33332 0.66665 1.00000
  Mg3 Mg 0.00000 0.33332 0.66665 1.00000
  Mg4 Mg 0.50000 0.66668 0.33335 1.00000
  Mg5 Mg 0.75000 0.69096 0.69101 1.00000
  Mg6 Mg 0.75000 0.99996 0.30899 1.00000
  Mg7 Mg 0.75000 0.30897 0.00000 1.00000
  Mg8 Mg 0.25000 0.30904 0.30899 1.00000
  Mg9 Mg 0.25000 0.00004 0.69101 1.00000
  Mg10 Mg 0.25000 0.69103 1.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.75000 0.36738 0.36739 1.00000
  Hg2 Hg 0.75000 0.99999 0.63261 1.00000
  Hg3 Hg 0.75000 0.63252 1.00000 1.00000
  Hg4 Hg 0.25000 0.63262 0.63261 1.00000
  Hg5 Hg 0.25000 0.00001 0.36739 1.00000
  Hg6 Hg 0.25000 0.36748 0.00000 1.00000
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