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EuTi2CdO6F

Alexandria ALEX

Alex-ID: agm005270260 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
EuTi2CdO6F
Alex-ID
agm005270260
Elements
5
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
273.86
ų
Cell a
7.2760
Å
Cell b
7.2760
Å
Cell c
7.2760
Å
α angle
120.86
°
β angle
118.33
°
γ angle
90.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
EuTi2CdO6F
Eu
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
0.1195
eV/atom
Formation energy
-3.0382
eV/atom
Corrected total energy
-183.1555
eV
Raw total energy
-174.7280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
16.4992
Total magnetisation
11.9357
μB

Additional Information

Prototype ID

ABCD2E6_8_spg74

Decomposition

Eu2Ti2O7 TiCdO3 TiO4 Eu2F5 TiO2

Computed at

2023-05-09 04:20:02.490729

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: agm005270260).

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 agm005270260
data_agm005270260
_cell_length_a     7.27605
_cell_length_b     7.27605
_cell_length_c     7.27605
_cell_angle_alpha  120.85778
_cell_angle_beta   118.33275
_cell_angle_gamma  90.71620
_cell_volume       273.85703
_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
  Eu1 Eu 0.00000 0.00000 0.00000 1.00000
  Eu2 Eu 0.50000 0.00000 0.50000 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Ti2 Ti 0.00000 0.50000 0.50000 1.00000
  Ti3 Ti 0.50000 0.50000 0.00000 1.00000
  Ti4 Ti 0.50000 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.50000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  O1 O 0.57978 0.82978 0.75000 1.00000
  O2 O 0.17771 0.42026 0.35186 1.00000
  O3 O 0.56839 0.42026 0.74255 1.00000
  O4 O 0.17771 0.82585 0.75745 1.00000
  O5 O 0.16788 0.41788 0.75000 1.00000
  O6 O 0.56839 0.82585 0.14814 1.00000
  O7 O 0.83212 0.58212 0.25000 1.00000
  O8 O 0.43161 0.17415 0.85186 1.00000
  O9 O 0.43161 0.57974 0.25745 1.00000
  O10 O 0.82229 0.17415 0.24255 1.00000
  O11 O 0.82229 0.57974 0.64814 1.00000
  O12 O 0.42022 0.17022 0.25000 1.00000
  F1 F 0.12361 0.87361 0.25000 1.00000
  F2 F 0.87639 0.12639 0.75000 1.00000
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