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Ti6Cd2O

Alexandria ALEX

Alex-ID: agm005809437 · Space group: Fm-3m (#225)

Basic Information

Formula
Ti6Cd2O
Alex-ID
agm005809437
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
145.54
ų
Cell a
5.9042
Å
Cell b
5.9042
Å
Cell c
5.9050
Å
α angle
59.99
°
β angle
59.99
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6Cd2O
Ti
6.00 · 66.7%
Cd
2.00 · 22.2%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0850
eV/atom
Formation energy
-0.6469
eV/atom
Corrected total energy
-59.9966
eV
Raw total energy
-59.2943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
14.1936
Total magnetisation
1.2195
μB

Additional Information

Prototype ID

AB2C6_2_spg225

Decomposition

TiCd Ti2Cd Ti3O

Computed at

2023-07-12 21:56:48.875798

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: agm005809437).

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 agm005809437
data_agm005809437
_cell_length_a     5.90416
_cell_length_b     5.90416
_cell_length_c     5.90500
_cell_angle_alpha  59.98996
_cell_angle_beta   59.98996
_cell_angle_gamma  60.00805
_cell_volume       145.53978
_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 0.24188 0.24188 0.75799 1.00000
  Ti2 Ti 0.24201 0.75794 0.24204 1.00000
  Ti3 Ti 0.75799 0.24206 0.75796 1.00000
  Ti4 Ti 0.75794 0.24201 0.24204 1.00000
  Ti5 Ti 0.24206 0.75799 0.75796 1.00000
  Ti6 Ti 0.75812 0.75812 0.24201 1.00000
  Cd1 Cd 0.24999 0.24999 0.24990 1.00000
  Cd2 Cd 0.75001 0.75001 0.75010 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
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