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TiCdO3

Alexandria ALEX

Alex-ID: agm005247681 · Space group: P-1 (#2)

Basic Information

Formula
TiCdO3
Alex-ID
agm005247681
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
173.21
ų
Cell a
5.4016
Å
Cell b
6.1716
Å
Cell c
5.5135
Å
α angle
92.63
°
β angle
101.08
°
γ angle
73.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCdO3
Ti
2.00 · 20.0%
Cd
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
-2.6328
eV/atom
Corrected total energy
-73.7143
eV
Raw total energy
-69.5006
eV

Electronic Structure

Indirect band gap
2.8199
eV
Direct band gap
2.8895
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7189_spg2

Decomposition

TiCdO3

Computed at

2023-04-21 10:11:13.588061

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: agm005247681).

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 agm005247681
data_agm005247681
_cell_length_a     5.40157
_cell_length_b     6.17155
_cell_length_c     5.51354
_cell_angle_alpha  92.62840
_cell_angle_beta   101.07991
_cell_angle_gamma  73.80004
_cell_volume       173.20578
_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
  Ti1 Ti 0.04052 0.89687 0.74256 1.00000
  Ti2 Ti 0.95948 0.10313 0.25744 1.00000
  Cd1 Cd 0.59963 0.73005 0.12597 1.00000
  Cd2 Cd 0.40037 0.26995 0.87403 1.00000
  O1 O 0.22805 0.04112 0.07341 1.00000
  O2 O 0.28354 0.63224 0.81312 1.00000
  O3 O 0.14339 0.12366 0.58201 1.00000
  O4 O 0.77195 0.95888 0.92659 1.00000
  O5 O 0.71646 0.36776 0.18688 1.00000
  O6 O 0.85661 0.87634 0.41799 1.00000
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