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ScBi3O8

Alexandria ALEX

Alex-ID: agm062838201 · Space group: Cmmm (#65)

Basic Information

Formula
ScBi3O8
Alex-ID
agm062838201
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
176.03
ų
Cell a
5.0561
Å
Cell b
5.0561
Å
Cell c
6.8880
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScBi3O8
Sc
1.00 · 8.3%
Bi
3.00 · 25.0%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0339
eV/atom
Formation energy
-1.9139
eV/atom
Corrected total energy
-80.6066
eV
Raw total energy
-74.9882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0473
eV
DOS at Fermi level
3.5531
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_218_spg5

Decomposition

BiO2 BiO4 Sc2O3

Computed at

2024-12-04 06:24:34

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: agm062838201).

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 agm062838201
data_agm062838201
_cell_length_a     5.05613
_cell_length_b     5.05613
_cell_length_c     6.88798
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.41074
_cell_volume       176.03394
_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 0.50000 0.50000 0.00000 1.00000
  Bi2 Bi 0.00000 0.00000 0.25842 1.00000
  Bi3 Bi 0.00000 0.00000 0.74158 1.00000
  O1 O 0.69368 0.69368 0.73703 1.00000
  O2 O 0.80249 0.19751 0.50000 1.00000
  O3 O 0.30632 0.30632 0.73703 1.00000
  O4 O 0.30632 0.30632 0.26297 1.00000
  O5 O 0.19751 0.80249 0.50000 1.00000
  O6 O 0.69368 0.69368 0.26297 1.00000
  O7 O 0.81426 0.18574 0.00000 1.00000
  O8 O 0.18574 0.81426 0.00000 1.00000
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