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Ba3CaSc2(BiO6)2

Alexandria ALEX

Alex-ID: agm010802003 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Ba3CaSc2(BiO6)2
Alex-ID
agm010802003
Elements
5
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
298.58
ų
Cell a
5.9495
Å
Cell b
5.9495
Å
Cell c
8.4351
Å
α angle
89.99
°
β angle
89.99
°
γ angle
90.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3CaSc2(BiO6)2
Ba
3.00 · 15.0%
Ca
1.00 · 5.0%
Sc
2.00 · 10.0%
Bi
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0306
eV/atom
Formation energy
-2.8025
eV/atom
Corrected total energy
-143.7445
eV
Raw total energy
-135.3170
eV

Electronic Structure

Indirect band gap
1.4591
eV
Direct band gap
1.5022
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Ca2ScBiO6 Ba2ScBiO6

Computed at

2024-05-04 16:04:57.109409

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: agm010802003).

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 agm010802003
data_agm010802003
_cell_length_a     5.94954
_cell_length_b     5.94954
_cell_length_c     8.43508
_cell_angle_alpha  89.99010
_cell_angle_beta   89.99010
_cell_angle_gamma  90.16575
_cell_volume       298.57575
_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
  Ba1 Ba 0.50392 0.49608 0.50000 1.00000
  Ba2 Ba 0.99702 0.00298 0.00000 1.00000
  Ba3 Ba 0.48782 0.51218 0.00000 1.00000
  Ca1 Ca 0.02135 0.97865 0.50000 1.00000
  Sc1 Sc 0.00014 0.49970 0.74620 1.00000
  Sc2 Sc 0.50030 0.99986 0.25380 1.00000
  Bi1 Bi 0.99870 0.49786 0.25414 1.00000
  Bi2 Bi 0.50214 0.00130 0.74586 1.00000
  O1 O 0.23040 0.77106 0.22291 1.00000
  O2 O 0.27234 0.27635 0.74897 1.00000
  O3 O 0.78976 0.21000 0.30107 1.00000
  O4 O 0.72709 0.72276 0.74942 1.00000
  O5 O 0.72365 0.72766 0.25103 1.00000
  O6 O 0.79000 0.21024 0.69893 1.00000
  O7 O 0.27724 0.27291 0.25058 1.00000
  O8 O 0.22894 0.76960 0.77709 1.00000
  O9 O 0.02560 0.57008 0.50162 1.00000
  O10 O 0.53108 0.03343 0.99973 1.00000
  O11 O 0.96657 0.46892 0.00027 1.00000
  O12 O 0.42992 0.97440 0.49838 1.00000
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