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Tc2Pb

Alexandria ALEX

Alex-ID: agm005444828 · Space group: C2/m (#12)

Basic Information

Formula
Tc2Pb
Alex-ID
agm005444828
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
106.06
ų
Cell a
5.3895
Å
Cell b
5.3895
Å
Cell c
7.0381
Å
α angle
73.73
°
β angle
73.73
°
γ angle
32.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2Pb
Tc
4.00 · 66.7%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4851
eV/atom
Formation energy
0.4851
eV/atom
Corrected total energy
-45.9699
eV
Raw total energy
-45.9699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0653
eV
DOS at Fermi level
3.8422
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Pb Tc

Computed at

2023-03-22 00:27:44.455697

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: agm005444828).

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 agm005444828
data_agm005444828
_cell_length_a     5.38949
_cell_length_b     5.38949
_cell_length_c     7.03807
_cell_angle_alpha  73.72933
_cell_angle_beta   73.72933
_cell_angle_gamma  32.85237
_cell_volume       106.06316
_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
  Tc1 Tc 0.33535 0.33535 0.54531 1.00000
  Tc2 Tc 0.70779 0.70779 0.85863 1.00000
  Tc3 Tc 0.29221 0.29221 0.14137 1.00000
  Tc4 Tc 0.66465 0.66465 0.45469 1.00000
  Pb1 Pb 0.01138 0.01138 0.22228 1.00000
  Pb2 Pb 0.98862 0.98862 0.77772 1.00000
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