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Sr6Tb2Fe4O15

Alexandria ALEX

Alex-ID: agm009649934 · Space group: C2 (#5)

Basic Information

Formula
Sr6Tb2Fe4O15
Alex-ID
agm009649934
Elements
4
Sites
27
Space group
C2 (#5)
Crystal system
monoclinic
Volume
425.07
ų
Cell a
9.4450
Å
Cell b
9.4450
Å
Cell c
8.0006
Å
α angle
89.54
°
β angle
89.54
°
γ angle
36.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6Tb2Fe4O15
Sr
6.00 · 22.2%
Tb
2.00 · 7.4%
Fe
4.00 · 14.8%
O
15.00 · 55.6%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
-2.8444
eV/atom
Corrected total energy
-204.4246
eV
Raw total energy
-182.9583
eV

Electronic Structure

Indirect band gap
2.5733
eV
Direct band gap
2.5733
eV
DOS at Fermi level
0.0000
Total magnetisation
20.0000
μB

Additional Information

Prototype ID

A2B4C6D15_8_spg5

Decomposition

Sr3(FeO3)2 Tb2O3

Computed at

2024-10-01 00:02:15.795319

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: agm009649934).

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 agm009649934
data_agm009649934
_cell_length_a     9.44502
_cell_length_b     9.44502
_cell_length_c     8.00061
_cell_angle_alpha  89.53977
_cell_angle_beta   89.53977
_cell_angle_gamma  36.55469
_cell_volume       425.06996
_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 0.68538 0.66463 0.49663 1.00000
  Sr2 Sr 0.33537 0.31462 0.50337 1.00000
  Sr3 Sr 0.61393 0.70002 0.02797 1.00000
  Sr4 Sr 0.29998 0.38607 0.97203 1.00000
  Sr5 Sr 0.03806 0.96194 0.00000 1.00000
  Sr6 Sr 0.10938 0.89062 0.50000 1.00000
  Tb1 Tb 0.83576 0.84901 0.24497 1.00000
  Tb2 Tb 0.15099 0.16424 0.75503 1.00000
  Fe1 Fe 0.78536 0.83316 0.76097 1.00000
  Fe2 Fe 0.16684 0.21464 0.23903 1.00000
  Fe3 Fe 0.54924 0.47658 0.76305 1.00000
  Fe4 Fe 0.52342 0.45076 0.23695 1.00000
  O1 O 0.88797 0.84239 0.95948 1.00000
  O2 O 0.15761 0.11203 0.04052 1.00000
  O3 O 0.45023 0.08008 0.77971 1.00000
  O4 O 0.91992 0.54977 0.22029 1.00000
  O5 O 0.91185 0.54473 0.78357 1.00000
  O6 O 0.45527 0.08815 0.21643 1.00000
  O7 O 0.42455 0.76299 0.72487 1.00000
  O8 O 0.23701 0.57545 0.27513 1.00000
  O9 O 0.88181 0.19722 0.73016 1.00000
  O10 O 0.80278 0.11819 0.26984 1.00000
  O11 O 0.33155 0.52015 0.68358 1.00000
  O12 O 0.47985 0.66845 0.31642 1.00000
  O13 O 0.80316 0.85852 0.52609 1.00000
  O14 O 0.14148 0.19684 0.47391 1.00000
  O15 O 0.50253 0.49747 0.00000 1.00000
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