Ti5FeBi2(Pb2O9)2

Alexandria ALEX

Alex-ID: agm010910073 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

Ti5FeBi2(Pb2O9)2

Alex-ID

agm010910073

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

423.89

Å³

Cell a

6.1573

Cell b

6.1573

Cell c

14.4574

α angle

78.99

β angle

101.01

γ angle

127.68

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ti5FeBi2(Pb2O9)2

5.00 · 16.7%

1.00 · 3.3%

2.00 · 6.7%

4.00 · 13.3%

18.00 · 60.0%

Energy & Stability

Energy above hull

0.0122

eV/atom

Formation energy

-2.5597

eV/atom

Corrected total energy

-236.5698

Raw total energy

-221.1955

Electronic Structure

Indirect band gap

1.6413

Direct band gap

1.7790

DOS at Fermi level

0.0000

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

AB2C4D5E18_0_spg8

Decomposition

TiBi2O5 TiPbO3 Ti(FeO2)2 PbO

Computed at

2025-01-03 00:51:13

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: agm010910073).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010910073
data_agm010910073
_cell_length_a     6.15728
_cell_length_b     6.15728
_cell_length_c     14.45737
_cell_angle_alpha  78.99170
_cell_angle_beta   101.00830
_cell_angle_gamma  127.67560
_cell_volume       423.88832
_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 0.34442 0.65558 0.08470 1.00000
  Ti2 Ti 0.00817 0.99183 0.24604 1.00000
  Ti3 Ti 0.67405 0.32595 0.41487 1.00000
  Ti4 Ti 0.34284 0.65716 0.58137 1.00000
  Ti5 Ti 0.67892 0.32108 0.91397 1.00000
  Fe1 Fe 0.98143 0.01857 0.74993 1.00000
  Bi1 Bi 0.64235 0.35765 0.68465 1.00000
  Bi2 Bi 0.29765 0.70235 0.83801 1.00000
  Pb1 Pb 0.98383 0.01617 0.99611 1.00000
  Pb2 Pb 0.65602 0.34398 0.17394 1.00000
  Pb3 Pb 0.32058 0.67942 0.34097 1.00000
  Pb4 Pb 0.98933 0.01067 0.50889 1.00000
  O1 O 0.71323 0.79062 0.14272 1.00000
  O2 O 0.22340 0.77660 0.14521 1.00000
  O3 O 0.20938 0.28677 0.14272 1.00000
  O4 O 0.88535 0.11465 0.30498 1.00000
  O5 O 0.37853 0.12292 0.31068 1.00000
  O6 O 0.87708 0.62147 0.31068 1.00000
  O7 O 0.04249 0.45691 0.47980 1.00000
  O8 O 0.55322 0.44678 0.47496 1.00000
  O9 O 0.54309 0.95751 0.47980 1.00000
  O10 O 0.70715 0.76950 0.63931 1.00000
  O11 O 0.23376 0.76624 0.65638 1.00000
  O12 O 0.23050 0.29285 0.63931 1.00000
  O13 O 0.37970 0.12356 0.80991 1.00000
  O14 O 0.84711 0.15289 0.81728 1.00000
  O15 O 0.87644 0.62030 0.80991 1.00000
  O16 O 0.05180 0.46633 0.97661 1.00000
  O17 O 0.55147 0.44853 0.96893 1.00000
  O18 O 0.53367 0.94820 0.97661 1.00000

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