Mg5(Tl2Pb)2

Alexandria ALEX

Alex-ID: agm005673501 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Mg5(Tl2Pb)2

Alex-ID

agm005673501

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

577.51

Å³

Cell a

3.5177

Cell b

8.1625

Cell c

20.1128

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg5(Tl2Pb)2

10.00 · 45.5%

8.00 · 36.4%

4.00 · 18.2%

Energy & Stability

Energy above hull

0.0249

eV/atom

Formation energy

-0.0212

eV/atom

Corrected total energy

-50.1769

Raw total energy

-50.1769

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0187

DOS at Fermi level

10.1336

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B4C5_764_spg55

Decomposition

Mg4TlPb5 MgTl2Pb Mg2Tl

Computed at

2023-06-22 05:51:39.062204

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: agm005673501).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005673501
data_agm005673501
_cell_length_a     3.51772
_cell_length_b     8.16253
_cell_length_c     20.11279
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       577.50866
_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 0.11162 0.58007 1.00000
  Mg2 Mg 0.00000 0.88838 0.41993 1.00000
  Mg3 Mg 0.00000 0.38838 0.08007 1.00000
  Mg4 Mg 0.00000 0.61162 0.91993 1.00000
  Mg5 Mg 0.00000 0.21193 0.82192 1.00000
  Mg6 Mg 0.00000 0.78807 0.17808 1.00000
  Mg7 Mg 0.00000 0.28807 0.32192 1.00000
  Mg8 Mg 0.00000 0.71193 0.67808 1.00000
  Mg9 Mg 0.00000 0.00000 0.00000 1.00000
  Mg10 Mg 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.50000 0.30226 0.95219 1.00000
  Tl2 Tl 0.50000 0.69774 0.04781 1.00000
  Tl3 Tl 0.50000 0.19774 0.45219 1.00000
  Tl4 Tl 0.50000 0.80226 0.54781 1.00000
  Tl5 Tl 0.50000 0.40764 0.62858 1.00000
  Tl6 Tl 0.50000 0.59236 0.37142 1.00000
  Tl7 Tl 0.50000 0.09236 0.12858 1.00000
  Tl8 Tl 0.50000 0.90764 0.87142 1.00000
  Pb1 Pb 0.50000 0.02818 0.70956 1.00000
  Pb2 Pb 0.50000 0.97182 0.29044 1.00000
  Pb3 Pb 0.50000 0.47182 0.20956 1.00000
  Pb4 Pb 0.50000 0.52818 0.79044 1.00000

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