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Ti23Pb6

Alexandria ALEX

Alex-ID: agm005538696 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Ti23Pb6
Alex-ID
agm005538696
Elements
2
Sites
29
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
563.69
ų
Cell a
9.2723
Å
Cell b
9.2723
Å
Cell c
9.2723
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti23Pb6
Ti
23.00 · 79.3%
Pb
6.00 · 20.7%

Energy & Stability

Energy above hull
0.1899
eV/atom
Formation energy
0.1363
eV/atom
Corrected total energy
-199.8795
eV
Raw total energy
-199.8795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
42.3338
Total magnetisation
13.8742
μB

Additional Information

Prototype ID

A6B23_0_spg225

Decomposition

Ti3Pb Ti

Computed at

2023-05-29 13:56:42.205362

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: agm005538696).

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 agm005538696
data_agm005538696
_cell_length_a     9.27226
_cell_length_b     9.27226
_cell_length_c     9.27226
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       563.69140
_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
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Ti2 Ti 0.50000 0.00000 0.00000 1.00000
  Ti3 Ti 0.00000 0.50000 0.50000 1.00000
  Ti4 Ti 0.50000 0.50000 0.00000 1.00000
  Ti5 Ti 0.00000 0.00000 0.50000 1.00000
  Ti6 Ti 0.50000 0.00000 0.50000 1.00000
  Ti7 Ti 0.00000 0.50000 0.00000 1.00000
  Ti8 Ti 0.13796 0.62068 0.62068 1.00000
  Ti9 Ti 0.62068 0.62068 0.13796 1.00000
  Ti10 Ti 0.62068 0.13796 0.62068 1.00000
  Ti11 Ti 0.62068 0.62068 0.62068 1.00000
  Ti12 Ti 0.37932 0.37932 0.86204 1.00000
  Ti13 Ti 0.86204 0.37932 0.37932 1.00000
  Ti14 Ti 0.37932 0.86204 0.37932 1.00000
  Ti15 Ti 0.37932 0.37932 0.37932 1.00000
  Ti16 Ti 0.50053 0.83316 0.83316 1.00000
  Ti17 Ti 0.83316 0.83316 0.50053 1.00000
  Ti18 Ti 0.83316 0.50053 0.83316 1.00000
  Ti19 Ti 0.83316 0.83316 0.83316 1.00000
  Ti20 Ti 0.16684 0.16684 0.49947 1.00000
  Ti21 Ti 0.49947 0.16684 0.16684 1.00000
  Ti22 Ti 0.16684 0.49947 0.16684 1.00000
  Ti23 Ti 0.16684 0.16684 0.16684 1.00000
  Pb1 Pb 0.22274 0.77726 0.77726 1.00000
  Pb2 Pb 0.77726 0.22274 0.22274 1.00000
  Pb3 Pb 0.22274 0.22274 0.77726 1.00000
  Pb4 Pb 0.77726 0.77726 0.22274 1.00000
  Pb5 Pb 0.22274 0.77726 0.22274 1.00000
  Pb6 Pb 0.77726 0.22274 0.77726 1.00000
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