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Ti4AlBiPb4O15

Alexandria ALEX

Alex-ID: agm010736262 · Space group: Cmm2 (#35)

Alexandria Database API

Basic Information

Formula
Ti4AlBiPb4O15
Alex-ID
agm010736262
Elements
5
Sites
25
Space group
Cmm2 (#35)
Crystal system
orthorhombic
Volume
342.61
ų
Cell a
13.7198
Å
Cell b
13.7198
Å
Cell c
4.7323
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4AlBiPb4O15
Ti
4.00 · 16.0%
Al
1.00 · 4.0%
Bi
1.00 · 4.0%
Pb
4.00 · 16.0%
O
15.00 · 60.0%

Energy & Stability

Energy above hull
0.0221
eV/atom
Formation energy
-2.6809
eV/atom
Corrected total energy
-195.4352
eV
Raw total energy
-184.9008
eV

Electronic Structure

Indirect band gap
2.1344
eV
Direct band gap
2.4234
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D4E15_6_spg35

Decomposition

Al8(Pb3O7)3 TiPbO3 Al4Bi2O9 TiBi2O5

Computed at

2025-01-15 07:53:34

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: agm010736262).

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 agm010736262
data_agm010736262
_cell_length_a     13.71981
_cell_length_b     13.71981
_cell_length_c     4.73226
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.37949
_cell_volume       342.61239
_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 0.90023 0.09977 0.47469 1.00000
  Ti2 Ti 0.30081 0.69919 0.47350 1.00000
  Ti3 Ti 0.69919 0.30081 0.47350 1.00000
  Ti4 Ti 0.09977 0.90023 0.47469 1.00000
  Al1 Al 0.50000 0.50000 0.46760 1.00000
  Bi1 Bi 0.00000 0.00000 0.06088 1.00000
  Pb1 Pb 0.40636 0.59364 0.00734 1.00000
  Pb2 Pb 0.79971 0.20029 0.02707 1.00000
  Pb3 Pb 0.20029 0.79971 0.02707 1.00000
  Pb4 Pb 0.59364 0.40636 0.00734 1.00000
  O1 O 0.39803 0.10066 0.37613 1.00000
  O2 O 0.60197 0.89934 0.37613 1.00000
  O3 O 0.00000 0.50000 0.35464 1.00000
  O4 O 0.79712 0.70181 0.34988 1.00000
  O5 O 0.20288 0.29819 0.34988 1.00000
  O6 O 0.29819 0.20288 0.34988 1.00000
  O7 O 0.50000 0.00000 0.35464 1.00000
  O8 O 0.89934 0.60197 0.37613 1.00000
  O9 O 0.70181 0.79712 0.34988 1.00000
  O10 O 0.10066 0.39803 0.37613 1.00000
  O11 O 0.09404 0.90596 0.84599 1.00000
  O12 O 0.29747 0.70253 0.84344 1.00000
  O13 O 0.70253 0.29747 0.84344 1.00000
  O14 O 0.50000 0.50000 0.84415 1.00000
  O15 O 0.90596 0.09404 0.84599 1.00000
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