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Tc3Pb

Alexandria ALEX

Alex-ID: agm005493966 · Space group: I4/mmm (#139)

Basic Information

Formula
Tc3Pb
Alex-ID
agm005493966
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
133.61
ų
Cell a
9.3762
Å
Cell b
9.3762
Å
Cell c
9.3762
Å
α angle
156.25
°
β angle
156.25
°
γ angle
33.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc3Pb
Tc
6.00 · 75.0%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6457
eV/atom
Formation energy
0.6457
eV/atom
Corrected total energy
-64.4467
eV
Raw total energy
-64.4467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
10.9417
Total magnetisation
0.3795
μB

Additional Information

Prototype ID

AB3_974_spg139

Decomposition

Pb Tc

Computed at

2023-03-19 04:50:57.223996

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: agm005493966).

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 agm005493966
data_agm005493966
_cell_length_a     9.37616
_cell_length_b     9.37616
_cell_length_c     9.37616
_cell_angle_alpha  156.24600
_cell_angle_beta   156.24600
_cell_angle_gamma  33.84300
_cell_volume       133.61404
_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 0.50000 0.00000 0.50000 1.00000
  Tc2 Tc 0.00000 0.50000 0.50000 1.00000
  Tc3 Tc 0.75000 0.25000 0.50000 1.00000
  Tc4 Tc 0.25000 0.75000 0.50000 1.00000
  Tc5 Tc 0.13667 0.13667 0.00000 1.00000
  Tc6 Tc 0.86333 0.86333 0.00000 1.00000
  Pb1 Pb 0.37806 0.37806 0.00000 1.00000
  Pb2 Pb 0.62194 0.62194 0.00000 1.00000
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