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Mg5Tl5Pb2

Alexandria ALEX

Alex-ID: agm003374529 · Space group: C2/m (#12)

Basic Information

Formula
Mg5Tl5Pb2
Alex-ID
agm003374529
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
335.03
ų
Cell a
5.2478
Å
Cell b
5.1755
Å
Cell c
14.6880
Å
α angle
101.19
°
β angle
90.00
°
γ angle
120.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Tl5Pb2
Mg
5.00 · 41.7%
Tl
5.00 · 41.7%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
0.0068
eV/atom
Corrected total energy
-27.1399
eV
Raw total energy
-27.1399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5464
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_60_spg166

Decomposition

Mg4TlPb5 MgTl2Pb Mg2Tl

Computed at

2023-03-29 09:20:41.977203

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: agm003374529).

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 agm003374529
data_agm003374529
_cell_length_a     5.24785
_cell_length_b     5.17550
_cell_length_c     14.68801
_cell_angle_alpha  101.19178
_cell_angle_beta   90.00000
_cell_angle_gamma  120.46353
_cell_volume       335.02703
_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 0.14331 0.28663 0.44012 1.00000
  Mg2 Mg 0.61517 0.23033 0.84361 1.00000
  Mg3 Mg 0.38483 0.76967 0.15639 1.00000
  Mg4 Mg 0.85669 0.71337 0.55988 1.00000
  Mg5 Mg 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.00000 0.50000 1.00000
  Tl2 Tl 0.69431 0.38862 0.07767 1.00000
  Tl3 Tl 0.77409 0.54818 0.33738 1.00000
  Tl4 Tl 0.22591 0.45182 0.66262 1.00000
  Tl5 Tl 0.30569 0.61138 0.92233 1.00000
  Pb1 Pb 0.93040 0.86080 0.78333 1.00000
  Pb2 Pb 0.06960 0.13920 0.21667 1.00000
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