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BaSr3Sc2(SbO6)2

Alexandria ALEX

Alex-ID: agm010793523 · Space group: P1 (#1)

Basic Information

Formula
BaSr3Sc2(SbO6)2
Alex-ID
agm010793523
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
273.70
ų
Cell a
5.7854
Å
Cell b
5.7954
Å
Cell c
9.9825
Å
α angle
73.32
°
β angle
73.25
°
γ angle
60.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr3Sc2(SbO6)2
Ba
1.00 · 5.0%
Sr
3.00 · 15.0%
Sc
2.00 · 10.0%
Sb
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-3.1018
eV/atom
Corrected total energy
-149.4329
eV
Raw total energy
-141.0055
eV

Electronic Structure

Indirect band gap
3.5517
eV
Direct band gap
3.5739
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_4_spg160

Decomposition

Sr2ScSbO6 Ba2ScSbO6

Computed at

2024-04-08 07:56:05

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: agm010793523).

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 agm010793523
data_agm010793523
_cell_length_a     5.78540
_cell_length_b     5.79543
_cell_length_c     9.98255
_cell_angle_alpha  73.32019
_cell_angle_beta   73.24755
_cell_angle_gamma  60.11300
_cell_volume       273.69904
_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 0.87459 0.87536 0.37476 1.00000
  Sr1 Sr 0.62894 0.62388 0.12262 1.00000
  Sr2 Sr 0.12868 0.12228 0.62568 1.00000
  Sr3 Sr 0.37279 0.37606 0.87593 1.00000
  Sc1 Sc 0.00060 0.00044 0.99807 1.00000
  Sc2 Sc 0.49974 0.49935 0.50168 1.00000
  Sb1 Sb 0.25075 0.25038 0.24796 1.00000
  Sb2 Sb 0.74936 0.74959 0.75177 1.00000
  O1 O 0.09872 0.61017 0.12010 1.00000
  O2 O 0.58949 0.11350 0.62778 1.00000
  O3 O 0.90783 0.39002 0.87818 1.00000
  O4 O 0.38623 0.88901 0.37686 1.00000
  O5 O 0.33704 0.39856 0.37600 1.00000
  O6 O 0.81195 0.92168 0.87707 1.00000
  O7 O 0.68389 0.57484 0.62833 1.00000
  O8 O 0.18485 0.08252 0.12150 1.00000
  O9 O 0.87529 0.35596 0.36290 1.00000
  O10 O 0.37618 0.83167 0.86436 1.00000
  O11 O 0.62022 0.16805 0.13047 1.00000
  O12 O 0.12285 0.66670 0.63798 1.00000
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