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Pa(TiPb)6

Alexandria ALEX

Alex-ID: agm023927192 · Space group: P6/mmm (#191)

Basic Information

Formula
Pa(TiPb)6
Alex-ID
agm023927192
Elements
3
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
286.01
ų
Cell a
5.8050
Å
Cell b
5.8050
Å
Cell c
9.8002
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa(TiPb)6
Pa
1.00 · 7.7%
Ti
6.00 · 46.2%
Pb
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0559
eV/atom
Corrected total energy
-79.8452
eV
Raw total energy
-79.8452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0241
Total magnetisation
-0.1269
μB

Additional Information

Prototype ID

AB6C6_4_spg191

Decomposition

Pa(TiPb)6

Computed at

2024-12-09 20:46:58

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: agm023927192).

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 agm023927192
data_agm023927192
_cell_length_a     5.80502
_cell_length_b     5.80502
_cell_length_c     9.80023
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       286.00551
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.50000 0.00000 0.24334 1.00000
  Ti2 Ti 0.00000 0.50000 0.24334 1.00000
  Ti3 Ti 0.50000 0.50000 0.24334 1.00000
  Ti4 Ti 0.00000 0.50000 0.75666 1.00000
  Ti5 Ti 0.50000 0.00000 0.75666 1.00000
  Ti6 Ti 0.50000 0.50000 0.75666 1.00000
  Pb1 Pb 0.00000 0.00000 0.32453 1.00000
  Pb2 Pb 0.00000 0.00000 0.67547 1.00000
  Pb3 Pb 0.66667 0.33333 0.00000 1.00000
  Pb4 Pb 0.33333 0.66667 0.00000 1.00000
  Pb5 Pb 0.66667 0.33333 0.50000 1.00000
  Pb6 Pb 0.33333 0.66667 0.50000 1.00000
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