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Tl2Ge2Pb

Alexandria ALEX

Alex-ID: agm002923366 · Space group: I4/mmm (#139)

Basic Information

Formula
Tl2Ge2Pb
Alex-ID
agm002923366
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
137.82
ų
Cell a
3.7608
Å
Cell b
3.7608
Å
Cell c
10.1005
Å
α angle
79.27
°
β angle
79.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Ge2Pb
Pb
1.00 · 20.0%
Tl
2.00 · 40.0%
Ge
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1847
eV/atom
Formation energy
0.1770
eV/atom
Corrected total energy
-16.7908
eV
Raw total energy
-16.7908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4807
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Tl Ge TlPb

Computed at

2017-04-08 23:38:19

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: agm002923366).

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 agm002923366
data_agm002923366
_cell_length_a     3.76079
_cell_length_b     3.76079
_cell_length_c     10.10051
_cell_angle_alpha  79.27073
_cell_angle_beta   79.27073
_cell_angle_gamma  90.00000
_cell_volume       137.81712
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.38617 0.38617 0.22766 1.00000
  Tl2 Tl 0.61383 0.61383 0.77234 1.00000
  Ge1 Ge 0.75000 0.25000 0.50000 1.00000
  Ge2 Ge 0.25000 0.75000 0.50000 1.00000
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