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CaThSbO6

Alexandria ALEX

Alex-ID: agm005102173 · Space group: P4_2nm (#102)

Basic Information

Formula
CaThSbO6
Alex-ID
agm005102173
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
274.13
ų
Cell a
5.1375
Å
Cell b
5.1375
Å
Cell c
10.3861
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaThSbO6
Ca
2.00 · 11.1%
Th
2.00 · 11.1%
Sb
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2102
eV/atom
Formation energy
-2.8606
eV/atom
Corrected total energy
-138.0832
eV
Raw total energy
-129.6558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1870
Total magnetisation
1.8622
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

Ca(SbO3)2 CaO8 Ca2Sb2O7 ThO2

Computed at

2022-08-09 07:14:24.770070

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: agm005102173).

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 agm005102173
data_agm005102173
_cell_length_a     5.13751
_cell_length_b     5.13751
_cell_length_c     10.38608
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       274.13025
_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
  Ca1 Ca 0.50000 0.50000 0.50172 1.00000
  Ca2 Ca 0.00000 0.00000 0.00172 1.00000
  Th1 Th 0.50000 0.50000 0.16864 1.00000
  Th2 Th 0.00000 0.00000 0.66864 1.00000
  Sb1 Sb 0.50000 0.50000 0.83380 1.00000
  Sb2 Sb 0.00000 0.00000 0.33380 1.00000
  O1 O 0.18162 0.81838 0.48034 1.00000
  O2 O 0.81838 0.18162 0.48034 1.00000
  O3 O 0.31838 0.31838 0.98034 1.00000
  O4 O 0.68162 0.68162 0.98034 1.00000
  O5 O 0.18591 0.81409 0.18924 1.00000
  O6 O 0.81409 0.18591 0.18924 1.00000
  O7 O 0.31409 0.31409 0.68924 1.00000
  O8 O 0.68591 0.68591 0.68924 1.00000
  O9 O 0.77666 0.22334 0.82835 1.00000
  O10 O 0.22334 0.77666 0.82835 1.00000
  O11 O 0.72334 0.72334 0.32835 1.00000
  O12 O 0.27666 0.27666 0.32835 1.00000
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