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TcPb

Alexandria ALEX

Alex-ID: agm005493967 · Space group: Pnma (#62)

Basic Information

Formula
TcPb
Alex-ID
agm005493967
Elements
2
Sites
8
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
171.85
ų
Cell a
4.3435
Å
Cell b
5.5646
Å
Cell c
7.1099
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcPb
Tc
4.00 · 50.0%
Pb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5810
eV/atom
Formation energy
0.5810
eV/atom
Corrected total energy
-51.6496
eV
Raw total energy
-51.6496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2997
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB_48_spg62

Decomposition

Pb Tc

Computed at

2023-03-19 04:45:57.715154

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: agm005493967).

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 agm005493967
data_agm005493967
_cell_length_a     4.34350
_cell_length_b     5.56464
_cell_length_c     7.10993
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.84716
_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 0.75000 0.39672 0.01907 1.00000
  Tc2 Tc 0.25000 0.89672 0.48093 1.00000
  Tc3 Tc 0.75000 0.10328 0.51907 1.00000
  Tc4 Tc 0.25000 0.60328 0.98093 1.00000
  Pb1 Pb 0.75000 0.89769 0.15768 1.00000
  Pb2 Pb 0.25000 0.39769 0.34232 1.00000
  Pb3 Pb 0.75000 0.60231 0.65768 1.00000
  Pb4 Pb 0.25000 0.10231 0.84232 1.00000
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