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CaLaScTiO6

Alexandria ALEX

Alex-ID: agm011206129 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CaLaScTiO6
Alex-ID
agm011206129
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
250.82
ų
Cell a
5.5660
Å
Cell b
5.6660
Å
Cell c
7.9533
Å
α angle
89.88
°
β angle
89.82
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLaScTiO6
Ca
2.00 · 10.0%
La
2.00 · 10.0%
Sc
2.00 · 10.0%
Ti
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-3.7562
eV/atom
Corrected total energy
-176.9349
eV
Raw total energy
-168.5074
eV

Electronic Structure

Indirect band gap
2.8490
eV
Direct band gap
2.8490
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE6_46_spg66

Decomposition

Ca3Sc2Ti3O12 La2TiO5 LaScO3 CaO

Computed at

2024-07-31 06:22:35.426919

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: agm011206129).

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 agm011206129
data_agm011206129
_cell_length_a     5.56603
_cell_length_b     5.66605
_cell_length_c     7.95331
_cell_angle_alpha  89.87567
_cell_angle_beta   89.81914
_cell_angle_gamma  89.97244
_cell_volume       250.82494
_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 0.00986 0.04098 0.74959 1.00000
  Ca2 Ca 0.99014 0.95902 0.25041 1.00000
  La1 La 0.49139 0.54304 0.75023 1.00000
  La2 La 0.50861 0.45696 0.24977 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Ti1 Ti 0.00000 0.50000 0.00000 1.00000
  Ti2 Ti 0.50000 0.00000 0.50000 1.00000
  O1 O 0.79883 0.21820 0.05358 1.00000
  O2 O 0.69518 0.71012 0.46003 1.00000
  O3 O 0.20117 0.78180 0.94642 1.00000
  O4 O 0.30482 0.28988 0.53997 1.00000
  O5 O 0.71034 0.69579 0.03690 1.00000
  O6 O 0.78050 0.20266 0.44817 1.00000
  O7 O 0.28966 0.30421 0.96310 1.00000
  O8 O 0.21950 0.79734 0.55183 1.00000
  O9 O 0.59060 0.98251 0.74174 1.00000
  O10 O 0.91899 0.46427 0.75813 1.00000
  O11 O 0.40940 0.01749 0.25826 1.00000
  O12 O 0.08101 0.53573 0.24187 1.00000
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