Navigation

HEAS Data Platform · Materials Science Database

Mg(TlPb3)2

Alexandria ALEX

Alex-ID: agm005678569 · Space group: C2/m (#12)

Basic Information

Formula
Mg(TlPb3)2
Alex-ID
agm005678569
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.13
ų
Cell a
5.0878
Å
Cell b
7.6014
Å
Cell c
14.8445
Å
α angle
149.62
°
β angle
99.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(TlPb3)2
Mg
1.00 · 11.1%
Tl
2.00 · 22.2%
Pb
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-0.0044
eV/atom
Corrected total energy
-28.6164
eV
Raw total energy
-28.6164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0303
eV
DOS at Fermi level
4.3815
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_715_spg71

Decomposition

Mg4TlPb5 Tl2Pb7 TlPb

Computed at

2023-07-08 18:21:54.646670

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: agm005678569).

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 agm005678569
data_agm005678569
_cell_length_a     5.08781
_cell_length_b     7.60137
_cell_length_c     14.84453
_cell_angle_alpha  149.62372
_cell_angle_beta   99.86730
_cell_angle_gamma  90.00014
_cell_volume       273.13128
_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 0.50000 0.00000 1.00000
  Tl1 Tl 0.21858 0.04165 0.43715 1.00000
  Tl2 Tl 0.78142 0.95835 0.56285 1.00000
  Pb1 Pb 0.10657 0.24432 0.21315 1.00000
  Pb2 Pb 0.33638 0.84839 0.67275 1.00000
  Pb3 Pb 0.66362 0.15161 0.32725 1.00000
  Pb4 Pb 0.44578 0.61203 0.89155 1.00000
  Pb5 Pb 0.55422 0.38797 0.10845 1.00000
  Pb6 Pb 0.89343 0.75568 0.78685 1.00000
Get direct link