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Mg5Tl(PdPb)2

Alexandria ALEX

Alex-ID: agm005143445 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Mg5Tl(PdPb)2
Alex-ID
agm005143445
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
447.89
ų
Cell a
3.9091
Å
Cell b
10.7040
Å
Cell c
10.7040
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Tl(PdPb)2
Mg
10.00 · 50.0%
Tl
2.00 · 10.0%
Pd
4.00 · 20.0%
Pb
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0723
eV/atom
Formation energy
-0.2755
eV/atom
Corrected total energy
-61.7933
eV
Raw total energy
-61.7933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5465
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

TlPb Mg6PdPb2 MgPd Tl

Computed at

2022-07-14 23:56:40.299205

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: agm005143445).

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 agm005143445
data_agm005143445
_cell_length_a     3.90907
_cell_length_b     10.70402
_cell_length_c     10.70402
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       447.88605
_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 0.50000 0.21327 0.06740 1.00000
  Mg2 Mg 0.50000 0.78673 0.93260 1.00000
  Mg3 Mg 0.50000 0.06740 0.78673 1.00000
  Mg4 Mg 0.50000 0.71327 0.43260 1.00000
  Mg5 Mg 0.50000 0.93260 0.21327 1.00000
  Mg6 Mg 0.50000 0.28673 0.56740 1.00000
  Mg7 Mg 0.50000 0.56740 0.71327 1.00000
  Mg8 Mg 0.50000 0.43260 0.28673 1.00000
  Mg9 Mg 0.50000 0.50000 0.00000 1.00000
  Mg10 Mg 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.12185 0.62185 1.00000
  Pd2 Pd 0.00000 0.87815 0.37815 1.00000
  Pd3 Pd 0.00000 0.62185 0.87815 1.00000
  Pd4 Pd 0.00000 0.37815 0.12185 1.00000
  Pb1 Pb 0.00000 0.67441 0.17441 1.00000
  Pb2 Pb 0.00000 0.32559 0.82559 1.00000
  Pb3 Pb 0.00000 0.17441 0.32559 1.00000
  Pb4 Pb 0.00000 0.82559 0.67441 1.00000
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