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Tb2AlFeO6

Alexandria ALEX

Alex-ID: agm005266576 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Tb2AlFeO6
Alex-ID
agm005266576
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
214.36
ų
Cell a
5.4561
Å
Cell b
5.2502
Å
Cell c
9.1508
Å
α angle
54.86
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2AlFeO6
Tb
4.00 · 20.0%
Al
2.00 · 10.0%
Fe
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1625
eV/atom
Formation energy
-3.1856
eV/atom
Corrected total energy
-166.1562
eV
Raw total energy
-152.2627
eV

Electronic Structure

Indirect band gap
2.3576
eV
Direct band gap
2.3655
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0086
μB

Additional Information

Prototype ID

ABC2D6_1462_spg128

Decomposition

Tb3Al5O12 TbFeO3 Tb2O3

Computed at

2023-05-08 09:25:17.708996

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: agm005266576).

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 agm005266576
data_agm005266576
_cell_length_a     5.45611
_cell_length_b     5.25023
_cell_length_c     9.15079
_cell_angle_alpha  54.86111
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.36090
_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 0.43876 0.26554 0.25006 1.00000
  Tb2 Tb 0.93876 0.73446 0.24994 1.00000
  Tb3 Tb 0.56124 0.73446 0.74994 1.00000
  Tb4 Tb 0.06124 0.26554 0.75006 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  O1 O 0.02536 0.16120 0.24628 1.00000
  O2 O 0.52536 0.83880 0.25372 1.00000
  O3 O 0.97464 0.83880 0.75372 1.00000
  O4 O 0.47464 0.16120 0.74628 1.00000
  O5 O 0.20025 0.74703 0.04704 1.00000
  O6 O 0.70025 0.25297 0.45296 1.00000
  O7 O 0.79255 0.64880 0.54910 1.00000
  O8 O 0.29255 0.35120 0.95090 1.00000
  O9 O 0.79975 0.25297 0.95296 1.00000
  O10 O 0.29975 0.74703 0.54704 1.00000
  O11 O 0.20745 0.35120 0.45090 1.00000
  O12 O 0.70745 0.64880 0.04910 1.00000
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