ScBi3(Pt2O7)2

Alexandria ALEX

Alex-ID: agm020998329 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula

ScBi3(Pt2O7)2

Alex-ID

agm020998329

Elements

Sites

Space group

R-3m (#166)

Crystal system

trigonal

Volume

280.55

Å³

Cell a

7.3496

Cell b

7.3496

Cell c

7.3496

α angle

59.97

β angle

59.97

γ angle

59.97

Composition

Element Composition (atomic fraction)

Composition Info

Formula

ScBi3(Pt2O7)2

1.00 · 4.5%

3.00 · 13.6%

4.00 · 18.2%

14.00 · 63.6%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.5826

eV/atom

Corrected total energy

-146.5590

Raw total energy

-136.7270

Electronic Structure

Indirect band gap

0.6187

Direct band gap

0.9200

DOS at Fermi level

-0.1965

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C4D14_3_spg166

Decomposition

Sc2Pt2O7 Bi2Pt2O7

Computed at

2025-01-27 03:19:46

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: agm020998329).

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 agm020998329
data_agm020998329
_cell_length_a     7.34956
_cell_length_b     7.34956
_cell_length_c     7.34956
_cell_angle_alpha  59.97315
_cell_angle_beta   59.97315
_cell_angle_gamma  59.97315
_cell_volume       280.54616
_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
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  Bi2 Bi 0.50000 0.00000 0.50000 1.00000
  Bi3 Bi 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.00000 1.00000
  Pt3 Pt 0.00000 0.50000 0.00000 1.00000
  Pt4 Pt 0.00000 0.00000 0.50000 1.00000
  O1 O 0.61355 0.61355 0.61355 1.00000
  O2 O 0.38645 0.38645 0.38645 1.00000
  O3 O 0.91467 0.91467 0.33613 1.00000
  O4 O 0.91467 0.33613 0.91467 1.00000
  O5 O 0.33613 0.91467 0.91467 1.00000
  O6 O 0.33768 0.33768 0.90088 1.00000
  O7 O 0.33768 0.90088 0.33768 1.00000
  O8 O 0.90088 0.33768 0.33768 1.00000
  O9 O 0.08533 0.08533 0.66387 1.00000
  O10 O 0.08533 0.66387 0.08533 1.00000
  O11 O 0.66387 0.08533 0.08533 1.00000
  O12 O 0.66232 0.66232 0.09912 1.00000
  O13 O 0.66232 0.09912 0.66232 1.00000
  O14 O 0.09912 0.66232 0.66232 1.00000

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