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BaTh2SbO8

Alexandria ALEX

Alex-ID: agm004904232 · Space group: Cmmm (#65)

Basic Information

Formula
BaTh2SbO8
Alex-ID
agm004904232
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
202.99
ų
Cell a
5.1501
Å
Cell b
5.1698
Å
Cell c
7.6249
Å
α angle
89.99
°
β angle
89.98
°
γ angle
89.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTh2SbO8
Ba
1.00 · 8.3%
Th
2.00 · 16.7%
Sb
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2615
eV/atom
Formation energy
-3.1014
eV/atom
Corrected total energy
-97.7722
eV
Raw total energy
-92.1539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0545
eV
DOS at Fermi level
6.4339
Total magnetisation
0.7219
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

BaO4 Ba4Sb2O9 Ba(SbO3)2 ThO2

Computed at

2023-01-07 18:56:58.205991

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: agm004904232).

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 agm004904232
data_agm004904232
_cell_length_a     5.15008
_cell_length_b     5.16976
_cell_length_c     7.62492
_cell_angle_alpha  89.99069
_cell_angle_beta   89.98394
_cell_angle_gamma  89.19419
_cell_volume       202.99101
_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 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.49982 0.49983 0.76469 1.00000
  Th2 Th 0.50018 0.50017 0.23531 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.18955 0.80869 0.19229 1.00000
  O2 O 0.71627 0.71783 0.99983 1.00000
  O3 O 0.81015 0.19103 0.19230 1.00000
  O4 O 0.81045 0.19131 0.80771 1.00000
  O5 O 0.28373 0.28217 0.00017 1.00000
  O6 O 0.18985 0.80897 0.80770 1.00000
  O7 O 0.66100 0.66423 0.50007 1.00000
  O8 O 0.33900 0.33577 0.49993 1.00000
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