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TbFeO3

Alexandria ALEX

Alex-ID: agm005245801 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
TbFeO3
Alex-ID
agm005245801
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
234.34
ų
Cell a
5.3551
Å
Cell b
5.6587
Å
Cell c
7.7332
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbFeO3
Tb
4.00 · 20.0%
Fe
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.9441
eV/atom
Corrected total energy
-170.7609
eV
Raw total energy
-151.4014
eV

Electronic Structure

Indirect band gap
1.5487
eV
Direct band gap
1.5487
eV
DOS at Fermi level
0.0000
Total magnetisation
20.0000
μB

Additional Information

Prototype ID

ABC3_7_spg63

Decomposition

TbFeO3

Computed at

2023-05-08 08:39:48.808885

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: agm005245801).

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 agm005245801
data_agm005245801
_cell_length_a     5.35506
_cell_length_b     5.65866
_cell_length_c     7.73320
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.33507
_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
  Tb1 Tb 0.01891 0.93240 0.75000 1.00000
  Tb2 Tb 0.51891 0.56760 0.25000 1.00000
  Tb3 Tb 0.48109 0.43240 0.75000 1.00000
  Tb4 Tb 0.98109 0.06760 0.25000 1.00000
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Fe3 Fe 0.00000 0.50000 0.00000 1.00000
  Fe4 Fe 0.50000 0.00000 0.00000 1.00000
  O1 O 0.69339 0.30439 0.44122 1.00000
  O2 O 0.19339 0.19561 0.55878 1.00000
  O3 O 0.80661 0.80439 0.05878 1.00000
  O4 O 0.30661 0.69561 0.94122 1.00000
  O5 O 0.30661 0.69561 0.55878 1.00000
  O6 O 0.80661 0.80439 0.44122 1.00000
  O7 O 0.19339 0.19561 0.94122 1.00000
  O8 O 0.69339 0.30439 0.05878 1.00000
  O9 O 0.11414 0.45876 0.25000 1.00000
  O10 O 0.61414 0.04124 0.75000 1.00000
  O11 O 0.38586 0.95876 0.25000 1.00000
  O12 O 0.88586 0.54124 0.75000 1.00000
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