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EuTi2O6

Alexandria ALEX

Alex-ID: agm002177404 · Space group: C2/m (#12)

Basic Information

Formula
EuTi2O6
Alex-ID
agm002177404
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
117.10
ų
Cell a
3.7738
Å
Cell b
5.3558
Å
Cell c
6.6545
Å
α angle
71.47
°
β angle
73.53
°
γ angle
69.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
EuTi2O6
Eu
1.00 · 11.1%
O
6.00 · 66.7%
Ti
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0835
eV/atom
Formation energy
-3.2001
eV/atom
Corrected total energy
-84.6145
eV
Raw total energy
-80.4007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
4.3556
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C6_13_spg12

Decomposition

Eu2Ti2O7 TiO4 TiO2

Computed at

2018-08-25 19:14:05

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: agm002177404).

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 agm002177404
data_agm002177404
_cell_length_a     3.77384
_cell_length_b     5.35583
_cell_length_c     6.65451
_cell_angle_alpha  71.47096
_cell_angle_beta   73.52746
_cell_angle_gamma  69.37477
_cell_volume       117.10180
_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
  O1 O 0.71861 0.15610 0.40675 1.00000
  O2 O 0.28139 0.84390 0.59325 1.00000
  O3 O 0.34591 0.19747 0.11079 1.00000
  O4 O 0.97659 0.35943 0.68725 1.00000
  O5 O 0.02341 0.64057 0.31275 1.00000
  O6 O 0.65409 0.80253 0.88921 1.00000
  Ti1 Ti 0.17335 0.25988 0.39354 1.00000
  Ti2 Ti 0.82665 0.74012 0.60646 1.00000
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