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CaTaSnO6

Alexandria ALEX

Alex-ID: agm005077348 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
CaTaSnO6
Alex-ID
agm005077348
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
253.39
ų
Cell a
5.4477
Å
Cell b
5.4477
Å
Cell c
9.8592
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTaSnO6
Ca
2.00 · 11.1%
Ta
2.00 · 11.1%
Sn
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1751
eV/atom
Formation energy
-2.6973
eV/atom
Corrected total energy
-143.7642
eV
Raw total energy
-135.3368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6740
Total magnetisation
2.0716
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

CaO8 CaTa2O6 Ca2Ta2O7 SnO2

Computed at

2022-08-09 07:18:52.895058

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: agm005077348).

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 agm005077348
data_agm005077348
_cell_length_a     5.44767
_cell_length_b     5.44767
_cell_length_c     9.85924
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       253.39376
_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 0.00000 0.00000 0.50000 1.00000
  Ta1 Ta 0.66667 0.33333 0.25000 1.00000
  Ta2 Ta 0.33333 0.66667 0.75000 1.00000
  Sn1 Sn 0.33333 0.66667 0.25000 1.00000
  Sn2 Sn 0.66667 0.33333 0.75000 1.00000
  O1 O 0.64155 0.62976 0.13905 1.00000
  O2 O 0.98821 0.35845 0.13905 1.00000
  O3 O 0.35845 0.98821 0.63905 1.00000
  O4 O 0.01179 0.64155 0.86095 1.00000
  O5 O 0.37024 0.35845 0.36095 1.00000
  O6 O 0.98821 0.62976 0.36095 1.00000
  O7 O 0.62976 0.98821 0.86095 1.00000
  O8 O 0.64155 0.01179 0.36095 1.00000
  O9 O 0.01179 0.37024 0.63905 1.00000
  O10 O 0.37024 0.01179 0.13905 1.00000
  O11 O 0.62976 0.64155 0.63905 1.00000
  O12 O 0.35845 0.37024 0.86095 1.00000
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