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YTi2O4

Alexandria ALEX

Alex-ID: agm005288563 · Space group: Imma (#74)

Basic Information

Formula
YTi2O4
Alex-ID
agm005288563
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
171.06
ų
Cell a
6.1981
Å
Cell b
6.1981
Å
Cell c
6.1981
Å
α angle
120.02
°
β angle
117.71
°
γ angle
91.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTi2O4
Y
2.00 · 14.3%
Ti
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2133
eV/atom
Formation energy
-3.2413
eV/atom
Corrected total energy
-129.5490
eV
Raw total energy
-123.9307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
7.4898
Total magnetisation
0.7080
μB

Additional Information

Prototype ID

AB2C4_54_spg74

Decomposition

Y2TiO5 TiO

Computed at

2023-05-06 19:18:46.771922

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: agm005288563).

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 agm005288563
data_agm005288563
_cell_length_a     6.19807
_cell_length_b     6.19807
_cell_length_c     6.19807
_cell_angle_alpha  120.01986
_cell_angle_beta   117.71211
_cell_angle_gamma  91.98688
_cell_volume       171.05728
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Ti1 Ti 0.50000 0.00000 0.00000 1.00000
  Ti2 Ti 0.00000 0.50000 0.50000 1.00000
  Ti3 Ti 0.50000 0.50000 0.50000 1.00000
  Ti4 Ti 0.50000 0.50000 0.00000 1.00000
  O1 O 0.29713 0.26387 0.03325 1.00000
  O2 O 0.74870 0.26794 0.01924 1.00000
  O3 O 0.73062 0.26387 0.46675 1.00000
  O4 O 0.25130 0.27054 0.51924 1.00000
  O5 O 0.26938 0.73613 0.53325 1.00000
  O6 O 0.25130 0.73206 0.98076 1.00000
  O7 O 0.74870 0.72946 0.48076 1.00000
  O8 O 0.70287 0.73613 0.96675 1.00000
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