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TaPb2

Alexandria ALEX

Alex-ID: agm005482070 · Space group: C2/m (#12)

Basic Information

Formula
TaPb2
Alex-ID
agm005482070
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
154.68
ų
Cell a
5.7139
Å
Cell b
5.7139
Å
Cell c
9.1556
Å
α angle
69.80
°
β angle
69.80
°
γ angle
33.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaPb2
Ta
2.00 · 33.3%
Pb
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3627
eV/atom
Formation energy
0.3627
eV/atom
Corrected total energy
-36.3625
eV
Raw total energy
-36.3625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0504
eV
DOS at Fermi level
4.1185
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_51_spg12

Decomposition

Pb Ta

Computed at

2023-03-22 00:23:12.467904

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: agm005482070).

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 agm005482070
data_agm005482070
_cell_length_a     5.71387
_cell_length_b     5.71387
_cell_length_c     9.15564
_cell_angle_alpha  69.80132
_cell_angle_beta   69.80132
_cell_angle_gamma  33.70040
_cell_volume       154.68445
_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 0.70874 0.70874 0.40928 1.00000
  Ta2 Ta 0.29126 0.29126 0.59072 1.00000
  Pb1 Pb 0.99747 0.99747 0.68371 1.00000
  Pb2 Pb 0.34119 0.34119 0.09332 1.00000
  Pb3 Pb 0.65881 0.65881 0.90668 1.00000
  Pb4 Pb 0.00253 0.00253 0.31629 1.00000
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