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Mg2Tl3Pb2

Alexandria ALEX

Alex-ID: agm008979587 · Space group: C2/m (#12)

Basic Information

Formula
Mg2Tl3Pb2
Alex-ID
agm008979587
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
197.84
ų
Cell a
6.0051
Å
Cell b
6.0051
Å
Cell c
9.9012
Å
α angle
84.97
°
β angle
95.03
°
γ angle
146.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Tl3Pb2
Mg
2.00 · 28.6%
Tl
3.00 · 42.9%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-0.0296
eV/atom
Corrected total energy
-17.9120
eV
Raw total energy
-17.9120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

Mg4TlPb5 MgTl2Pb Mg2Tl

Computed at

2025-05-19 12:06:23

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: agm008979587).

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 agm008979587
data_agm008979587
_cell_length_a     6.00506
_cell_length_b     6.00506
_cell_length_c     9.90116
_cell_angle_alpha  84.96892
_cell_angle_beta   95.03108
_cell_angle_gamma  146.18857
_cell_volume       197.84434
_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 0.15173 0.84827 0.57554 1.00000
  Mg2 Mg 0.84827 0.15173 0.42446 1.00000
  Tl1 Tl 0.27800 0.72200 0.15391 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Tl3 Tl 0.72200 0.27800 0.84609 1.00000
  Pb1 Pb 0.56425 0.43575 0.31642 1.00000
  Pb2 Pb 0.43575 0.56425 0.68358 1.00000
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