Ti6O
Traditional Materials TRAMP-ID: mp-882 · Space group: P-31m (#162)
Basic Information
Formula
Ti6O
MP-ID
mp-882
Elements
2
Sites
14
Density
4.7161
g/cm³
Volume
213.51
ų
Cell a
5.1048
Å
Cell b
5.1048
Å
Cell c
9.4611
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-31m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 16)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.09 | 4.4209 | 2.2 | (1,0,-1,0) |
| 27.62 | 3.2300 | 1.4 | (1,0,-1,2) |
| 35.16 | 2.5524 | 12.8 | (1,1,-2,0) |
| 35.16 | 2.5524 | 6.4 | (2,-1,-1,0) |
| 38.04 | 2.3653 | 22.7 | (0,0,0,4) |
| 40.14 | 2.2463 | 100.0 | (2,-1,-1,2) |
| 52.77 | 1.7349 | 17.3 | (2,-1,-1,4) |
| 63.09 | 1.4736 | 5.6 | (0,3,-3,0) |
| 63.09 | 1.4736 | 11.2 | (3,0,-3,0) |
| 70.15 | 1.3415 | 15.5 | (2,-1,-1,6) |
| 74.32 | 1.2762 | 1.8 | (4,-2,-2,0) |
| 76.10 | 1.2507 | 5.0 | (0,3,-3,4) |
| 76.10 | 1.2507 | 9.9 | (3,0,-3,4) |
| 77.46 | 1.2322 | 11.9 | (4,-2,-2,2) |
| 81.36 | 1.1826 | 2.3 | (0,0,0,8) |
| 86.69 | 1.1231 | 3.5 | (4,-2,-2,4) |
Energy Properties
Formation Energy/atom
-0.90496
eV/atom
Energy/atom
-8.37938
eV/atom
Energy above Hull
0.0117
eV/atom
Uncorrected Energy
-8.2812
eV/atom
Volume/atom
15.25
ų
c/a Ratio
1.8534
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.857
Element Family
N/A
Solute Fraction
0.143
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.781
Family
Ti-based Alloy
Matrix Element
Ti · 0.857
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-882
Reference Citation
The crystal structure and related material properties of Ti6O were obtained from the Materials Project database (MP-ID: mp-882, 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_Ti6O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10479035
_cell_length_b 5.10479065
_cell_length_c 9.46109899
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999801
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti6O
_chemical_formula_sum 'Ti12 O2'
_cell_volume 213.51484397
_cell_formula_units_Z 2
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
Ti Ti0 1 0.66886152 0.66886152 0.13036693 1.0
Ti Ti1 1 -0.00000000 0.66886152 0.36963307 1.0
Ti Ti2 1 0.66886152 0.00000000 0.36963307 1.0
Ti Ti3 1 0.33113848 0.33113848 0.36963307 1.0
Ti Ti4 1 0.66886152 0.00000000 0.86963307 1.0
Ti Ti5 1 -0.00000000 0.66886152 0.86963307 1.0
Ti Ti6 1 0.33113848 0.33113848 0.86963307 1.0
Ti Ti7 1 0.00000000 0.33113848 0.63036693 1.0
Ti Ti8 1 0.33113848 0.00000000 0.63036693 1.0
Ti Ti9 1 0.66886152 0.66886152 0.63036693 1.0
Ti Ti10 1 0.00000000 0.33113848 0.13036693 1.0
Ti Ti11 1 0.33113848 0.00000000 0.13036693 1.0
O O12 1 0.00000000 0.00000000 0.50000000 1.0
O O13 1 0.00000000 0.00000000 0.00000000 1.0
