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YbTi2CdO6F

Alexandria ALEX

Alex-ID: agm005245205 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
YbTi2CdO6F
Alex-ID
agm005245205
Elements
5
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
267.97
ų
Cell a
7.2292
Å
Cell b
7.2292
Å
Cell c
7.2292
Å
α angle
120.92
°
β angle
118.60
°
γ angle
90.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbTi2CdO6F
Yb
2.00 · 9.1%
Ti
4.00 · 18.2%
Cd
2.00 · 9.1%
O
12.00 · 54.5%
F
2.00 · 9.1%

Energy & Stability

Energy above hull
0.1596
eV/atom
Formation energy
-3.0369
eV/atom
Corrected total energy
-165.6305
eV
Raw total energy
-157.2030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
26.7641
Total magnetisation
1.9190
μB

Additional Information

Prototype ID

ABCD2E6_8_spg74

Decomposition

TiO2 TiCdO3 TiO4 YbTiO3 YbF2

Computed at

2023-05-09 04:41:54.644392

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: agm005245205).

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 agm005245205
data_agm005245205
_cell_length_a     7.22917
_cell_length_b     7.22917
_cell_length_c     7.22917
_cell_angle_alpha  120.91614
_cell_angle_beta   118.60347
_cell_angle_gamma  90.42812
_cell_volume       267.97343
_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
  Yb1 Yb 0.50000 0.00000 0.50000 1.00000
  Yb2 Yb 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Ti2 Ti 0.00000 0.50000 0.00000 1.00000
  Ti3 Ti 0.50000 0.50000 0.00000 1.00000
  Ti4 Ti 0.00000 0.50000 0.50000 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.50000 0.50000 0.50000 1.00000
  O1 O 0.08115 0.83115 0.25000 1.00000
  O2 O 0.67495 0.82836 0.25772 1.00000
  O3 O 0.67495 0.41723 0.84659 1.00000
  O4 O 0.07064 0.82836 0.65341 1.00000
  O5 O 0.66790 0.41790 0.25000 1.00000
  O6 O 0.07064 0.41723 0.24228 1.00000
  O7 O 0.33210 0.58210 0.75000 1.00000
  O8 O 0.92936 0.58277 0.75772 1.00000
  O9 O 0.92936 0.17164 0.34659 1.00000
  O10 O 0.32505 0.58277 0.15341 1.00000
  O11 O 0.91885 0.16885 0.75000 1.00000
  O12 O 0.32505 0.17164 0.74228 1.00000
  F1 F 0.63098 0.88098 0.75000 1.00000
  F2 F 0.36902 0.11902 0.25000 1.00000
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