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TiFe(BiO3)2

Alexandria ALEX

Alex-ID: agm005239719 · Space group: C222 (#21)

Basic Information

Formula
TiFe(BiO3)2
Alex-ID
agm005239719
Elements
4
Sites
10
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
155.81
ų
Cell a
5.1514
Å
Cell b
4.5884
Å
Cell c
6.9804
Å
α angle
109.18
°
β angle
90.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiFe(BiO3)2
Ti
1.00 · 10.0%
Fe
1.00 · 10.0%
Bi
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0823
eV/atom
Formation energy
-2.1539
eV/atom
Corrected total energy
-75.4081
eV
Raw total energy
-68.4613
eV

Electronic Structure

Indirect band gap
2.0993
eV
Direct band gap
2.2799
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0085
μB

Additional Information

Prototype ID

ABC2D6_2103_spg21

Decomposition

Ti(FeO2)2 Bi2O3 TiBi2O5

Computed at

2023-04-21 12:58:44.849964

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: agm005239719).

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 agm005239719
data_agm005239719
_cell_length_a     5.15140
_cell_length_b     4.58836
_cell_length_c     6.98037
_cell_angle_alpha  109.17955
_cell_angle_beta   90.91328
_cell_angle_gamma  89.99926
_cell_volume       155.81147
_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 0.16862 0.37014 0.44581 1.00000
  Fe1 Fe 0.66855 0.87346 0.44576 1.00000
  Bi1 Bi 0.91922 0.86428 0.94280 1.00000
  Bi2 Bi 0.41844 0.36734 0.94881 1.00000
  O1 O 0.00472 0.36344 0.94207 1.00000
  O2 O 0.39539 0.53414 0.30374 1.00000
  O3 O 0.39891 0.20781 0.59036 1.00000
  O4 O 0.33294 0.86719 0.94946 1.00000
  O5 O 0.93850 0.06320 0.30128 1.00000
  O6 O 0.94170 0.67600 0.58791 1.00000
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