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Ca2Sm2Ta3AlO14

Alexandria ALEX

Alex-ID: agm010732869 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ca2Sm2Ta3AlO14
Alex-ID
agm010732869
Elements
5
Sites
22
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.56
ų
Cell a
7.3105
Å
Cell b
7.3105
Å
Cell c
7.2672
Å
α angle
61.01
°
β angle
118.99
°
γ angle
118.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Sm2Ta3AlO14
Ca
2.00 · 9.1%
Sm
2.00 · 9.1%
Ta
3.00 · 13.6%
Al
1.00 · 4.5%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-3.5974
eV/atom
Corrected total energy
-201.3130
eV
Raw total energy
-191.4809
eV

Electronic Structure

Indirect band gap
3.4779
eV
Direct band gap
3.4779
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E14_0_spg12

Decomposition

Ca2TaAlO6 SmTaO4

Computed at

2024-12-07 11:05:25.779791

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: agm010732869).

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 agm010732869
data_agm010732869
_cell_length_a     7.31050
_cell_length_b     7.31050
_cell_length_c     7.26725
_cell_angle_alpha  61.00530
_cell_angle_beta   118.99470
_cell_angle_gamma  118.64606
_cell_volume       281.55572
_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 0.00000 1.00000
  Ca2 Ca 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.50000 0.00000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.00000 0.50000 0.50000 1.00000
  Ta3 Ta 0.50000 0.00000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  O1 O 0.67754 0.32246 0.43241 1.00000
  O2 O 0.07036 0.92964 0.81701 1.00000
  O3 O 0.67671 0.93117 0.82627 1.00000
  O4 O 0.06261 0.31328 0.42730 1.00000
  O5 O 0.68672 0.93739 0.42730 1.00000
  O6 O 0.06883 0.32329 0.82627 1.00000
  O7 O 0.32246 0.67754 0.56759 1.00000
  O8 O 0.92964 0.07036 0.18299 1.00000
  O9 O 0.32329 0.06883 0.17373 1.00000
  O10 O 0.93739 0.68672 0.57270 1.00000
  O11 O 0.31328 0.06261 0.57270 1.00000
  O12 O 0.93117 0.67671 0.17373 1.00000
  O13 O 0.62769 0.37231 0.87735 1.00000
  O14 O 0.37231 0.62769 0.12265 1.00000
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