Navigation

HEAS Data Platform · Materials Science Database

TiFePb2O5

Alexandria ALEX

Alex-ID: agm005149799 · Space group: Cmc2_1 (#36)

Basic Information

Formula
TiFePb2O5
Alex-ID
agm005149799
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
266.40
ų
Cell a
3.1744
Å
Cell b
6.5927
Å
Cell c
13.1152
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiFePb2O5
Ti
2.00 · 11.1%
Fe
2.00 · 11.1%
Pb
4.00 · 22.2%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1515
eV/atom
Formation energy
-2.0721
eV/atom
Corrected total energy
-134.4290
eV
Raw total energy
-121.9401
eV

Electronic Structure

Indirect band gap
0.9224
eV
Direct band gap
0.9313
eV
DOS at Fermi level
-0.0332
Total magnetisation
8.0006
μB

Additional Information

Prototype ID

ABC2D5_288_spg36

Decomposition

Ti(FeO2)2 TiPbO3 PbO

Computed at

2023-01-17 18:24:40.555511

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: agm005149799).

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 agm005149799
data_agm005149799
_cell_length_a     3.17442
_cell_length_b     6.59269
_cell_length_c     13.11520
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.93098
_cell_volume       266.40069
_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 0.80744 0.61489 0.52936 1.00000
  Ti2 Ti 0.19256 0.38511 0.02936 1.00000
  Fe1 Fe 0.49307 0.98614 0.94689 1.00000
  Fe2 Fe 0.50693 0.01386 0.44689 1.00000
  Pb1 Pb 0.79926 0.59852 0.81968 1.00000
  Pb2 Pb 0.05605 0.11211 0.69929 1.00000
  Pb3 Pb 0.20074 0.40148 0.31968 1.00000
  Pb4 Pb 0.94395 0.88789 0.19929 1.00000
  O1 O 0.32966 0.65932 0.95229 1.00000
  O2 O 0.65030 0.30060 0.92601 1.00000
  O3 O 0.46280 0.92560 0.78840 1.00000
  O4 O 0.27654 0.55308 0.60786 1.00000
  O5 O 0.96141 0.92281 0.55419 1.00000
  O6 O 0.67034 0.34068 0.45229 1.00000
  O7 O 0.34970 0.69940 0.42601 1.00000
  O8 O 0.53720 0.07440 0.28840 1.00000
  O9 O 0.72346 0.44692 0.10786 1.00000
  O10 O 0.03859 0.07719 0.05419 1.00000
Get direct link