Sr6Tb3O17

Alexandria ALEX

Alex-ID: agm008457909 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Sr6Tb3O17

Alex-ID

agm008457909

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

419.69

Å³

Cell a

6.2506

Cell b

7.3094

Cell c

10.7161

α angle

89.23

β angle

107.13

γ angle

115.23

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr6Tb3O17

6.00 · 23.1%

3.00 · 11.5%

17.00 · 65.4%

Energy & Stability

Energy above hull

0.0936

eV/atom

Formation energy

-2.6765

eV/atom

Corrected total energy

-177.9116

Raw total energy

-165.9726

Electronic Structure

Indirect band gap

0.0264

Direct band gap

0.0411

DOS at Fermi level

12.0073

Total magnetisation

3.2178

μB

Additional Information

Prototype ID

A3B6C17_2_spg5

Decomposition

Sr3O5 TbO2 SrO3

Computed at

2024-05-31 13:15:21.228216

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: agm008457909).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008457909
data_agm008457909
_cell_length_a     6.25061
_cell_length_b     7.30944
_cell_length_c     10.71607
_cell_angle_alpha  89.22768
_cell_angle_beta   107.12983
_cell_angle_gamma  115.22559
_cell_volume       419.69333
_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 0.62847 0.98487 0.62552 1.00000
  Sr2 Sr 0.22573 0.83333 0.87009 1.00000
  Sr3 Sr 0.72786 0.68880 0.04373 1.00000
  Sr4 Sr 0.00298 0.28388 0.95193 1.00000
  Sr5 Sr 0.62340 0.21761 0.19085 1.00000
  Sr6 Sr 0.01877 0.00828 0.38171 1.00000
  Tb1 Tb 0.33151 0.68044 0.25466 1.00000
  Tb2 Tb 0.71736 0.50183 0.49849 1.00000
  Tb3 Tb 0.36118 0.30631 0.73557 1.00000
  O1 O 0.04306 0.07329 0.78377 1.00000
  O2 O 0.94480 0.47806 0.11969 1.00000
  O3 O 0.41645 0.44347 0.16109 1.00000
  O4 O 0.17977 0.94022 0.19788 1.00000
  O5 O 0.85611 0.26200 0.43410 1.00000
  O6 O 0.64162 0.76882 0.44918 1.00000
  O7 O 0.05196 0.66562 0.39321 1.00000
  O8 O 0.42286 0.23535 0.54626 1.00000
  O9 O 0.76057 0.62999 0.71405 1.00000
  O10 O 0.14645 0.73303 0.53101 1.00000
  O11 O 0.55399 0.11144 0.82308 1.00000
  O12 O 0.33020 0.53330 0.86733 1.00000
  O13 O 0.79397 0.54337 0.83260 1.00000
  O14 O 0.15119 0.99060 0.06497 1.00000
  O15 O 0.61608 0.88993 0.16973 1.00000
  O16 O 0.39708 0.37345 0.28796 1.00000
  O17 O 0.97325 0.32273 0.57154 1.00000

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