Basic Information
Formula
YTi3O6
MP-ID
mp-1045032
Elements
3
Sites
40
Density
4.1571
g/cm³
Volume
524.88
ų
Cell a
6.0471
Å
Cell b
6.5649
Å
Cell c
15.0676
Å
α Angle
97.18
°
β Angle
92.66
°
γ Angle
117.06
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 5.95 | 14.8470 | 24.6 | (0,0,1) |
| 11.92 | 7.4235 | 100.0 | (0,0,2) |
| 15.37 | 5.7667 | 18.0 | (0,1,0) |
| 15.54 | 5.7008 | 41.5 | (0,1,-1) |
| 16.56 | 5.3541 | 41.9 | (1,-1,0) |
| 16.58 | 5.3481 | 4.7 | (1,0,0) |
| 16.95 | 5.2303 | 10.1 | (1,0,-1) |
| 17.39 | 5.1002 | 6.1 | (0,1,1) |
| 17.81 | 4.9806 | 16.7 | (1,-1,-1) |
| 17.92 | 4.9490 | 2.1 | (0,0,3) |
| 18.28 | 4.8540 | 20.7 | (1,0,1) |
| 19.29 | 4.6019 | 15.8 | (1,0,-2) |
| 20.10 | 4.4174 | 21.7 | (1,-1,2) |
| 20.80 | 4.2712 | 1.7 | (1,-1,-2) |
| 21.00 | 4.2300 | 24.3 | (0,1,2) |
| 21.66 | 4.1034 | 23.5 | (0,1,-3) |
| 23.01 | 3.8645 | 4.0 | (1,0,-3) |
| 23.97 | 3.7117 | 3.0 | (0,0,4) |
| 24.05 | 3.7002 | 1.4 | (1,-1,3) |
| 24.93 | 3.5717 | 6.3 | (1,-1,-3) |
| 25.57 | 3.4835 | 1.9 | (0,1,3) |
| 25.92 | 3.4376 | 2.5 | (1,0,3) |
| 26.33 | 3.3843 | 1.9 | (0,1,-4) |
| 27.19 | 3.2802 | 1.6 | (1,1,-1) |
Energy Properties
Formation Energy/atom
-3.24070
eV/atom
Energy/atom
-9.22903
eV/atom
Energy above Hull
0.2414
eV/atom
Uncorrected Energy
-8.8168
eV/atom
Volume/atom
13.12
ų
c/a Ratio
2.4917
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.0016
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.003810
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.431
Family
O-rich Multi-Component
Matrix Element
O · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1045032
Reference Citation
The crystal structure and related material properties of YTi3O6 were obtained from the Materials Project database (MP-ID: mp-1045032, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_YTi3O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04713600
_cell_length_b 6.56491824
_cell_length_c 15.06759219
_cell_angle_alpha 97.17941648
_cell_angle_beta 92.66042966
_cell_angle_gamma 117.06258402
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTi3O6
_chemical_formula_sum 'Y4 Ti12 O24'
_cell_volume 524.87499631
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.97005200 0.50089800 0.12273000 1.0
Y Y1 1 0.33009900 0.17542600 0.46318300 1.0
Y Y2 1 0.02994800 0.49910200 0.87727000 1.0
Y Y3 1 0.66990100 0.82457400 0.53681700 1.0
Ti Ti4 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti5 1 0.23155400 0.66029500 0.34099800 1.0
Ti Ti6 1 0.76844600 0.33970500 0.65900200 1.0
Ti Ti7 1 0.50000000 0.00000000 0.00000000 1.0
Ti Ti8 1 0.79173100 0.65478500 0.32447600 1.0
Ti Ti9 1 0.20826900 0.34521500 0.67552400 1.0
Ti Ti10 1 0.41469900 0.17326900 0.83249500 1.0
Ti Ti11 1 0.58530100 0.82673100 0.16750500 1.0
Ti Ti12 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti13 1 0.50000000 0.50000000 0.00000000 1.0
Ti Ti14 1 0.79106000 0.15746100 0.34067000 1.0
Ti Ti15 1 0.20894000 0.84253900 0.65933000 1.0
O O16 1 0.54936000 0.29374600 0.06673000 1.0
O O17 1 0.88487500 0.94496300 0.39964800 1.0
O O18 1 0.13259900 0.59940300 0.73053000 1.0
O O19 1 0.20128700 0.94998600 0.91013400 1.0
O O20 1 0.32665000 0.60493200 0.22330300 1.0
O O21 1 0.72269200 0.20486000 0.52863600 1.0
O O22 1 0.45064000 0.70625400 0.93327000 1.0
O O23 1 0.86740100 0.40059700 0.26947000 1.0
O O24 1 0.11512500 0.05503700 0.60035200 1.0
O O25 1 0.79871300 0.05001400 0.08986600 1.0
O O26 1 0.27730800 0.79514000 0.47136400 1.0
O O27 1 0.67335000 0.39506800 0.77669700 1.0
O O28 1 0.86151400 0.66096600 0.99671300 1.0
O O29 1 0.14783700 0.37590700 0.39545600 1.0
O O30 1 0.55251200 0.98761600 0.65828000 1.0
O O31 1 0.31334300 0.83556900 0.09495600 1.0
O O32 1 0.68042500 0.51054400 0.42930800 1.0
O O33 1 0.17388300 0.26622400 0.79644700 1.0
O O34 1 0.68665700 0.16443100 0.90504400 1.0
O O35 1 0.82611700 0.73377600 0.20355300 1.0
O O36 1 0.31957500 0.48945600 0.57069200 1.0
O O37 1 0.13848600 0.33903400 0.00328700 1.0
O O38 1 0.44748800 0.01238400 0.34172000 1.0
O O39 1 0.85216300 0.62409300 0.60454400 1.0
