Sr3LiSc5(BiO7)3

Alexandria ALEX

Alex-ID: agm010967934 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula

Sr3LiSc5(BiO7)3

Alex-ID

agm010967934

Elements

Sites

Space group

Cmc2_1 (#36)

Crystal system

orthorhombic

Volume

966.50

Å³

Cell a

9.5513

Cell b

9.5513

Cell c

12.2999

α angle

90.00

β angle

90.00

γ angle

120.53

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr3LiSc5(BiO7)3

6.00 · 9.1%

2.00 · 3.0%

10.00 · 15.2%

6.00 · 9.1%

42.00 · 63.6%

Energy & Stability

Energy above hull

0.1724

eV/atom

Formation energy

-2.5575

eV/atom

Corrected total energy

-477.6087

Raw total energy

-448.1125

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0176

DOS at Fermi level

35.6313

Total magnetisation

6.3447

μB

Additional Information

Prototype ID

AB3C3D5E21_1_spg36

Decomposition

LiScO2 Sr2Bi2O7 LiO8 Sc2O3

Computed at

2024-06-24 11:51:37.716640

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: agm010967934).

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 agm010967934
data_agm010967934
_cell_length_a     9.55128
_cell_length_b     9.55128
_cell_length_c     12.29988
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.53223
_cell_volume       966.49759
_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 0.90337 0.46504 0.74526 1.00000
  Sr2 Sr 0.09663 0.53496 0.24526 1.00000
  Sr3 Sr 0.46504 0.90337 0.74526 1.00000
  Sr4 Sr 0.53496 0.09663 0.24526 1.00000
  Sr5 Sr 0.86157 0.86157 0.22102 1.00000
  Sr6 Sr 0.13843 0.13843 0.72102 1.00000
  Li1 Li 0.47276 0.47276 0.72895 1.00000
  Li2 Li 0.52724 0.52724 0.22895 1.00000
  Sc1 Sc 0.75415 0.49982 0.40530 1.00000
  Sc2 Sc 0.73891 0.48936 0.08850 1.00000
  Sc3 Sc 0.26109 0.51064 0.58850 1.00000
  Sc4 Sc 0.24585 0.50018 0.90530 1.00000
  Sc5 Sc 0.49982 0.75415 0.40530 1.00000
  Sc6 Sc 0.48936 0.73891 0.08850 1.00000
  Sc7 Sc 0.68815 0.68815 0.90754 1.00000
  Sc8 Sc 0.50018 0.24585 0.90530 1.00000
  Sc9 Sc 0.51064 0.26109 0.58850 1.00000
  Sc10 Sc 0.31185 0.31185 0.40754 1.00000
  Bi1 Bi 0.18191 0.83109 0.01575 1.00000
  Bi2 Bi 0.16891 0.81809 0.51575 1.00000
  Bi3 Bi 0.74473 0.74473 0.58879 1.00000
  Bi4 Bi 0.83109 0.18191 0.01575 1.00000
  Bi5 Bi 0.81809 0.16891 0.51575 1.00000
  Bi6 Bi 0.25527 0.25527 0.08879 1.00000
  O1 O 0.72595 0.50449 0.57905 1.00000
  O2 O 0.70712 0.48227 0.91645 1.00000
  O3 O 0.72264 0.52627 0.24922 1.00000
  O4 O 0.98019 0.67321 0.10682 1.00000
  O5 O 0.00776 0.68309 0.39036 1.00000
  O6 O 0.27736 0.47373 0.74922 1.00000
  O7 O 0.95675 0.87630 0.88915 1.00000
  O8 O 0.99864 0.84035 0.61677 1.00000
  O9 O 0.29288 0.51773 0.41645 1.00000
  O10 O 0.27405 0.49551 0.07905 1.00000
  O11 O 0.13728 0.64704 0.89776 1.00000
  O12 O 0.17976 0.66784 0.63120 1.00000
  O13 O 0.35296 0.86272 0.39776 1.00000
  O14 O 0.33216 0.82024 0.13120 1.00000
  O15 O 0.50449 0.72595 0.57905 1.00000
  O16 O 0.48227 0.70712 0.91645 1.00000
  O17 O 0.12370 0.04325 0.38915 1.00000
  O18 O 0.15965 0.00136 0.11677 1.00000
  O19 O 0.52627 0.72264 0.24922 1.00000
  O20 O 0.32679 0.01981 0.60682 1.00000
  O21 O 0.31691 0.99224 0.89036 1.00000
  O22 O 0.70721 0.70721 0.41968 1.00000
  O23 O 0.66952 0.66952 0.07335 1.00000
  O24 O 0.67367 0.67367 0.74723 1.00000
  O25 O 0.67321 0.98019 0.10682 1.00000
  O26 O 0.68309 0.00776 0.39036 1.00000
  O27 O 0.47373 0.27736 0.74922 1.00000
  O28 O 0.87630 0.95675 0.88915 1.00000
  O29 O 0.84035 0.99864 0.61677 1.00000
  O30 O 0.51773 0.29288 0.41645 1.00000
  O31 O 0.49551 0.27405 0.07905 1.00000
  O32 O 0.64704 0.13728 0.89776 1.00000
  O33 O 0.66784 0.17976 0.63120 1.00000
  O34 O 0.86272 0.35296 0.39776 1.00000
  O35 O 0.82024 0.33216 0.13120 1.00000
  O36 O 0.04325 0.12370 0.38915 1.00000
  O37 O 0.00136 0.15965 0.11677 1.00000
  O38 O 0.01981 0.32679 0.60682 1.00000
  O39 O 0.99224 0.31691 0.89036 1.00000
  O40 O 0.32633 0.32633 0.24723 1.00000
  O41 O 0.33048 0.33048 0.57335 1.00000
  O42 O 0.29279 0.29279 0.91968 1.00000

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