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Mg2Tl6Pb

Alexandria ALEX

Alex-ID: agm005680834 · Space group: C2/m (#12)

Basic Information

Formula
Mg2Tl6Pb
Alex-ID
agm005680834
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.98
ų
Cell a
3.6187
Å
Cell b
6.6284
Å
Cell c
11.6014
Å
α angle
105.64
°
β angle
90.00
°
γ angle
105.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Tl6Pb
Mg
2.00 · 22.2%
Tl
6.00 · 66.7%
Pb
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
-0.0012
eV/atom
Corrected total energy
-21.1056
eV
Raw total energy
-21.1056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0291
eV
DOS at Fermi level
3.7996
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_707_spg12

Decomposition

MgTl2Pb Mg2Tl Tl

Computed at

2023-07-08 15:41:00.761211

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: agm005680834).

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 agm005680834
data_agm005680834
_cell_length_a     3.61865
_cell_length_b     6.62840
_cell_length_c     11.60138
_cell_angle_alpha  105.63691
_cell_angle_beta   90.00000
_cell_angle_gamma  105.84080
_cell_volume       256.97945
_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 0.65272 0.30544 0.20438 1.00000
  Mg2 Mg 0.34728 0.69456 0.79562 1.00000
  Tl1 Tl 0.32752 0.65504 0.11915 1.00000
  Tl2 Tl 0.67248 0.34496 0.88085 1.00000
  Tl3 Tl 0.68180 0.36360 0.58435 1.00000
  Tl4 Tl 0.02014 0.04028 0.34403 1.00000
  Tl5 Tl 0.97986 0.95972 0.65597 1.00000
  Tl6 Tl 0.31820 0.63640 0.41565 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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