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Sr3CaTb2(FeO6)2

Alexandria ALEX

Alex-ID: agm011045705 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Sr3CaTb2(FeO6)2
Alex-ID
agm011045705
Elements
5
Sites
20
Space group
R3m (#160)
Crystal system
trigonal
Volume
284.79
ų
Cell a
10.5679
Å
Cell b
10.5679
Å
Cell c
10.5679
Å
α angle
31.42
°
β angle
31.42
°
γ angle
31.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3CaTb2(FeO6)2
Sr
3.00 · 15.0%
Ca
1.00 · 5.0%
Tb
2.00 · 10.0%
Fe
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1961
eV/atom
Formation energy
-2.6525
eV/atom
Corrected total energy
-145.8089
eV
Raw total energy
-131.9154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
9.4732
Total magnetisation
7.9559
μB

Additional Information

Prototype ID

AB2C2D3E12_33_spg160

Decomposition

Sr12Fe8O27 SrO4 SrCa2Fe3O8 TbO2 CaO

Computed at

2024-05-30 17:30:04.999517

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: agm011045705).

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 agm011045705
data_agm011045705
_cell_length_a     10.56792
_cell_length_b     10.56792
_cell_length_c     10.56792
_cell_angle_alpha  31.42401
_cell_angle_beta   31.42401
_cell_angle_gamma  31.42401
_cell_volume       284.78703
_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 0.12233 0.12233 0.12233 1.00000
  Sr2 Sr 0.85970 0.85970 0.85970 1.00000
  Sr3 Sr 0.61177 0.61177 0.61177 1.00000
  Ca1 Ca 0.39637 0.39637 0.39637 1.00000
  Tb1 Tb 0.24236 0.24236 0.24236 1.00000
  Tb2 Tb 0.00325 0.00325 0.00325 1.00000
  Fe1 Fe 0.75047 0.75047 0.75047 1.00000
  Fe2 Fe 0.49590 0.49590 0.49590 1.00000
  O1 O 0.87789 0.87789 0.39715 1.00000
  O2 O 0.62022 0.62022 0.12960 1.00000
  O3 O 0.37616 0.37616 0.84226 1.00000
  O4 O 0.11622 0.11622 0.62922 1.00000
  O5 O 0.62022 0.12960 0.62022 1.00000
  O6 O 0.37616 0.84226 0.37616 1.00000
  O7 O 0.11622 0.62922 0.11622 1.00000
  O8 O 0.87789 0.39715 0.87789 1.00000
  O9 O 0.12960 0.62022 0.62022 1.00000
  O10 O 0.84226 0.37616 0.37616 1.00000
  O11 O 0.62922 0.11622 0.11622 1.00000
  O12 O 0.39715 0.87789 0.87789 1.00000
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