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TiCd2CoO5

Alexandria ALEX

Alex-ID: agm005149741 · Space group: Cmc2_1 (#36)

Basic Information

Formula
TiCd2CoO5
Alex-ID
agm005149741
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
229.92
ų
Cell a
3.1387
Å
Cell b
6.7572
Å
Cell c
11.1454
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCd2CoO5
Ti
2.00 · 11.1%
Cd
4.00 · 22.2%
Co
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0761
eV/atom
Formation energy
-2.0077
eV/atom
Corrected total energy
-119.4529
eV
Raw total energy
-108.6820
eV

Electronic Structure

Indirect band gap
0.5775
eV
Direct band gap
0.6236
eV
DOS at Fermi level
-0.2022
Total magnetisation
6.0040
μB

Additional Information

Prototype ID

ABC2D5_295_spg36

Decomposition

CdO TiCdO3 Ti(CoO2)2

Computed at

2023-01-17 17:46:32.775724

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: agm005149741).

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 agm005149741
data_agm005149741
_cell_length_a     3.13872
_cell_length_b     6.75715
_cell_length_c     11.14538
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.42969
_cell_volume       229.91691
_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 0.75299 0.50598 0.50644 1.00000
  Ti2 Ti 0.24701 0.49402 0.00644 1.00000
  Cd1 Cd 0.86682 0.73364 0.74527 1.00000
  Cd2 Cd 0.10093 0.20185 0.70211 1.00000
  Cd3 Cd 0.13318 0.26636 0.24527 1.00000
  Cd4 Cd 0.89907 0.79815 0.20211 1.00000
  Co1 Co 0.52041 0.04083 0.96606 1.00000
  Co2 Co 0.47959 0.95917 0.46606 1.00000
  O1 O 0.38800 0.77600 0.04626 1.00000
  O2 O 0.75285 0.50571 0.90327 1.00000
  O3 O 0.49438 0.98876 0.79002 1.00000
  O4 O 0.26413 0.52825 0.64490 1.00000
  O5 O 0.90100 0.80200 0.51964 1.00000
  O6 O 0.61200 0.22400 0.54626 1.00000
  O7 O 0.24715 0.49429 0.40327 1.00000
  O8 O 0.50562 0.01124 0.29002 1.00000
  O9 O 0.73587 0.47175 0.14490 1.00000
  O10 O 0.09900 0.19800 0.01964 1.00000
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