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Tb2FeO4

Alexandria ALEX

Alex-ID: agm096203485 · Space group: Pm (#6)

Basic Information

Formula
Tb2FeO4
Alex-ID
agm096203485
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
115.12
ų
Cell a
3.4827
Å
Cell b
5.5118
Å
Cell c
6.0449
Å
α angle
82.77
°
β angle
89.99
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2FeO4
Tb
2.00 · 28.6%
Fe
1.00 · 14.3%
O
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1638
eV/atom
Formation energy
-3.1596
eV/atom
Corrected total energy
-59.6774
eV
Raw total energy
-54.1352
eV

Electronic Structure

Indirect band gap
2.6591
eV
Direct band gap
2.6616
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0001
μB

Additional Information

Prototype ID

AB2C4_179_spg10

Decomposition

FeO Tb2O3

Computed at

2025-04-11 10:51:01

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: agm096203485).

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 agm096203485
data_agm096203485
_cell_length_a     3.48271
_cell_length_b     5.51185
_cell_length_c     6.04489
_cell_angle_alpha  82.77050
_cell_angle_beta   89.98766
_cell_angle_gamma  90.05469
_cell_volume       115.11609
_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 0.07158 0.05184 0.96414 1.00000
  Tb2 Tb 0.57165 0.95143 0.48898 1.00000
  Fe1 Fe 0.57045 0.57234 0.14839 1.00000
  O1 O 0.57127 0.80942 0.86823 1.00000
  O2 O 0.07129 0.75287 0.28173 1.00000
  O3 O 0.07193 0.14445 0.60188 1.00000
  O4 O 0.57182 0.21764 0.14664 1.00000
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