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Ca3Th2Sb3O14

Alexandria ALEX

Alex-ID: agm009353914 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ca3Th2Sb3O14
Alex-ID
agm009353914
Elements
4
Sites
22
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.20
ų
Cell a
7.5851
Å
Cell b
7.5851
Å
Cell c
7.4662
Å
α angle
61.06
°
β angle
61.06
°
γ angle
60.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Th2Sb3O14
Ca
3.00 · 13.6%
Th
2.00 · 9.1%
Sb
3.00 · 13.6%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
-3.0111
eV/atom
Corrected total energy
-168.8762
eV
Raw total energy
-159.0441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3D14_12_spg12

Decomposition

CaO Ca2Sb2O7 ThO2 Sb

Computed at

2024-07-24 07:56:43.608372

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: agm009353914).

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 agm009353914
data_agm009353914
_cell_length_a     7.58515
_cell_length_b     7.58515
_cell_length_c     7.46619
_cell_angle_alpha  61.05590
_cell_angle_beta   61.05590
_cell_angle_gamma  60.72040
_cell_volume       310.20185
_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 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.50000 0.50000 0.50000 1.00000
  Ca3 Ca 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.50000 0.00000 0.50000 1.00000
  Th2 Th 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  Sb2 Sb 0.50000 0.00000 0.00000 1.00000
  Sb3 Sb 0.00000 0.50000 0.00000 1.00000
  O1 O 0.68791 0.68791 0.08700 1.00000
  O2 O 0.31209 0.31209 0.91300 1.00000
  O3 O 0.36955 0.36955 0.39035 1.00000
  O4 O 0.63045 0.63045 0.60965 1.00000
  O5 O 0.32001 0.90837 0.31811 1.00000
  O6 O 0.67999 0.09163 0.68189 1.00000
  O7 O 0.09163 0.67999 0.68189 1.00000
  O8 O 0.90837 0.32001 0.31811 1.00000
  O9 O 0.62674 0.09487 0.10931 1.00000
  O10 O 0.37326 0.90513 0.89069 1.00000
  O11 O 0.90513 0.37326 0.89069 1.00000
  O12 O 0.09487 0.62674 0.10931 1.00000
  O13 O 0.89204 0.89204 0.37579 1.00000
  O14 O 0.10796 0.10796 0.62421 1.00000
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