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Mg2Tl5Pb4

Alexandria ALEX

Alex-ID: agm005674567 · Space group: P2/m (#10)

Basic Information

Formula
Mg2Tl5Pb4
Alex-ID
agm005674567
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
330.43
ų
Cell a
3.3411
Å
Cell b
8.9547
Å
Cell c
11.0872
Å
α angle
95.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Tl5Pb4
Mg
2.00 · 18.2%
Tl
5.00 · 45.5%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
0.0087
eV/atom
Corrected total energy
-29.7581
eV
Raw total energy
-29.7581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6981
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_140_spg10

Decomposition

Mg4TlPb5 MgTl2Pb TlPb

Computed at

2023-06-22 03:06:32.967853

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: agm005674567).

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 agm005674567
data_agm005674567
_cell_length_a     3.34109
_cell_length_b     8.95470
_cell_length_c     11.08719
_cell_angle_alpha  95.03993
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       330.42900
_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 0.93333 0.36156 1.00000
  Mg2 Mg 0.00000 0.06667 0.63844 1.00000
  Tl1 Tl 0.00000 0.45506 0.68740 1.00000
  Tl2 Tl 0.00000 0.81860 0.84224 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.00000 0.18140 0.15776 1.00000
  Tl5 Tl 0.00000 0.54494 0.31260 1.00000
  Pb1 Pb 0.50000 0.24545 0.44587 1.00000
  Pb2 Pb 0.50000 0.82895 0.12608 1.00000
  Pb3 Pb 0.50000 0.75455 0.55413 1.00000
  Pb4 Pb 0.50000 0.17105 0.87392 1.00000
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