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TaPb4W

Alexandria ALEX

Alex-ID: agm005479757 · Space group: F-43m (#216)

Basic Information

Formula
TaPb4W
Alex-ID
agm005479757
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
163.80
ų
Cell a
6.1415
Å
Cell b
6.1415
Å
Cell c
6.1415
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaPb4W
Ta
1.00 · 16.7%
Pb
4.00 · 66.7%
W
1.00 · 16.7%

Energy & Stability

Energy above hull
1.6494
eV/atom
Formation energy
1.6114
eV/atom
Corrected total energy
-29.9710
eV
Raw total energy
-29.9710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2487
Total magnetisation
0.9359
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Ta3W4 Ta3W2 Pb

Computed at

2023-03-22 00:21:23.666510

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: agm005479757).

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 agm005479757
data_agm005479757
_cell_length_a     6.14152
_cell_length_b     6.14152
_cell_length_c     6.14152
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       163.79934
_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 0.75000 0.75000 0.75000 1.00000
  Pb1 Pb 0.87530 0.37490 0.37490 1.00000
  Pb2 Pb 0.37490 0.37490 0.87530 1.00000
  Pb3 Pb 0.37490 0.87530 0.37490 1.00000
  Pb4 Pb 0.37490 0.37490 0.37490 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
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