Navigation

HEAS Data Platform · Materials Science Database

TaPb

Alexandria ALEX

Alex-ID: agm005482066 · Space group: C2/m (#12)

Basic Information

Formula
TaPb
Alex-ID
agm005482066
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.87
ų
Cell a
5.6405
Å
Cell b
5.6405
Å
Cell c
8.3262
Å
α angle
68.38
°
β angle
68.38
°
γ angle
35.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaPb
Ta
3.00 · 50.0%
Pb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.4152
eV/atom
Formation energy
0.4152
eV/atom
Corrected total energy
-44.1918
eV
Raw total energy
-44.1918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1084
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_47_spg8

Decomposition

Pb Ta

Computed at

2023-03-22 00:19:14.590820

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: agm005482066).

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 agm005482066
data_agm005482066
_cell_length_a     5.64046
_cell_length_b     5.64046
_cell_length_c     8.32619
_cell_angle_alpha  68.38033
_cell_angle_beta   68.38033
_cell_angle_gamma  35.80197
_cell_volume       142.87377
_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
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  Ta2 Ta 0.34324 0.34324 0.38568 1.00000
  Ta3 Ta 0.65676 0.65676 0.61432 1.00000
  Pb1 Pb 0.32063 0.32063 0.78642 1.00000
  Pb2 Pb 0.67937 0.67937 0.21358 1.00000
  Pb3 Pb 0.00000 0.00000 0.00000 1.00000
Get direct link