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Sr2TbFe3O8

Alexandria ALEX

Alex-ID: agm011664985 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sr2TbFe3O8
Alex-ID
agm011664985
Elements
4
Sites
14
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
182.65
ų
Cell a
3.9069
Å
Cell b
3.9069
Å
Cell c
11.9666
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2TbFe3O8
Sr
2.00 · 14.3%
Tb
1.00 · 7.1%
Fe
3.00 · 21.4%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0121
eV/atom
Formation energy
-2.6342
eV/atom
Corrected total energy
-109.9436
eV
Raw total energy
-96.1263
eV

Electronic Structure

Indirect band gap
0.1759
eV
Direct band gap
0.2843
eV
DOS at Fermi level
0.3355
Total magnetisation
14.9450
μB

Additional Information

Prototype ID

AB2C3D8_16_spg123

Decomposition

Sr2Fe2O5 TbFeO3

Computed at

2024-05-05 04:11:53.037563

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: agm011664985).

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 agm011664985
data_agm011664985
_cell_length_a     3.90688
_cell_length_b     3.90688
_cell_length_c     11.96660
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       182.65446
_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
  Sr1 Sr 0.50000 0.50000 0.15111 1.00000
  Sr2 Sr 0.50000 0.50000 0.84889 1.00000
  Tb1 Tb 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.33620 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Fe3 Fe 0.00000 0.00000 0.66380 1.00000
  O1 O 0.00000 0.50000 0.38187 1.00000
  O2 O 0.50000 0.00000 0.38187 1.00000
  O3 O 0.50000 0.00000 0.00000 1.00000
  O4 O 0.00000 0.00000 0.17978 1.00000
  O5 O 0.00000 0.50000 0.61813 1.00000
  O6 O 0.50000 0.00000 0.61813 1.00000
  O7 O 0.00000 0.00000 0.82022 1.00000
  O8 O 0.00000 0.50000 0.00000 1.00000
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