Ti3AlO6
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1048819 · Space group: P-3m1 (#164)
Basic Information
Formula
Ti3AlO6
MP-ID
mp-1048819
Elements
3
Sites
40
Density
3.9717
g/cm³
Volume
445.82
ų
Cell a
5.9507
Å
Cell b
5.9507
Å
Cell c
14.5379
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
Stability
No
Packing Fraction
0.7400
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 6.08 | 14.5379 | 6.4 | (0,0,0,1) |
| 12.18 | 7.2689 | 4.4 | (0,0,0,2) |
| 17.21 | 5.1534 | 2.9 | (1,0,-1,0) |
| 18.26 | 4.8573 | 84.6 | (1,0,-1,1) |
| 18.31 | 4.8460 | 26.9 | (0,0,0,3) |
| 21.13 | 4.2041 | 2.9 | (1,0,-1,2) |
| 25.23 | 3.5303 | 6.1 | (1,0,-1,3) |
| 30.03 | 2.9753 | 5.6 | (2,-1,-1,0) |
| 30.09 | 2.9701 | 9.1 | (1,0,-1,4) |
| 35.38 | 2.5372 | 34.3 | (2,0,-2,1) |
| 35.40 | 2.5356 | 65.7 | (2,-1,-1,3) |
| 35.45 | 2.5323 | 32.0 | (1,0,-1,5) |
| 37.02 | 2.4286 | 7.7 | (2,0,-2,2) |
| 37.10 | 2.4230 | 2.4 | (0,0,0,6) |
| 39.61 | 2.2751 | 1.8 | (2,0,-2,3) |
| 41.17 | 2.1927 | 1.9 | (1,0,-1,6) |
| 43.03 | 2.1020 | 100.0 | (2,0,-2,4) |
| 47.07 | 1.9306 | 2.8 | (2,1,-3,1) |
| 47.07 | 1.9306 | 5.5 | (3,-1,-2,1) |
| 47.13 | 1.9284 | 4.4 | (2,0,-2,5) |
| 47.18 | 1.9263 | 3.6 | (1,0,-1,7) |
| 50.50 | 1.8073 | 1.6 | (3,-1,-2,3) |
| 53.36 | 1.7168 | 2.0 | (3,-1,-2,4) |
| 53.47 | 1.7138 | 1.6 | (1,0,-1,8) |
Energy Properties
Formation Energy/atom
-3.25270
eV/atom
Energy/atom
-8.96468
eV/atom
Energy above Hull
0.0815
eV/atom
Uncorrected Energy
-8.5525
eV/atom
Volume/atom
11.15
ų
c/a Ratio
2.4431
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.1400
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.007040
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8979
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.4655
J/mol·K
Ω Parameter
0.0358
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.646%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9224
smaller = more stable mixing
VEC
3.900
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-147.600
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8173
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.537
Family
O-rich Multi-Component
Matrix Element
O · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1048819
Reference Citation
The crystal structure and related material properties of Ti3AlO6 were obtained from the Materials Project database (MP-ID: mp-1048819, 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
BibTeX
@article{Horton2025,
author = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
title = {Accelerated data-driven materials science with the Materials Project},
journal = {Nature Materials},
year = {2025},
volume = {24},
number = {10},
pages = {1522--1532},
month = {oct},
doi = {10.1038/s41563-025-02272-0},
issn = {1476-4660},
url = {https://doi.org/10.1038/s41563-025-02272-0},
abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Ti3AlO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95064994
_cell_length_b 5.95064994
_cell_length_c 14.53785600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999934
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3AlO6
_chemical_formula_sum 'Ti12 Al4 O24'
_cell_volume 445.82026204
_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
Ti Ti0 1 0.15888600 0.84111400 0.66304500 1.0
Ti Ti1 1 0.84111400 0.15888600 0.33695500 1.0
Ti Ti2 1 0.50000000 0.50000000 0.00000000 1.0
Ti Ti3 1 0.15888600 0.31777100 0.66304500 1.0
Ti Ti4 1 0.84111400 0.68222900 0.33695500 1.0
Ti Ti5 1 0.50000000 0.00000000 0.00000000 1.0
Ti Ti6 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti7 1 0.66666700 0.33333300 0.17992100 1.0
Ti Ti8 1 0.33333300 0.66666700 0.82007900 1.0
Ti Ti9 1 0.68222900 0.84111400 0.66304500 1.0
Ti Ti10 1 0.31777100 0.15888600 0.33695500 1.0
Ti Ti11 1 0.00000000 0.50000000 0.00000000 1.0
Al Al12 1 0.33333300 0.66666700 0.45933700 1.0
Al Al13 1 0.00000000 0.00000000 0.12462100 1.0
Al Al14 1 0.66666700 0.33333300 0.54066300 1.0
Al Al15 1 0.00000000 0.00000000 0.87537900 1.0
O O16 1 0.33333300 0.66666700 0.58211600 1.0
O O17 1 0.00000000 0.00000000 0.24695100 1.0
O O18 1 0.66666700 0.33333300 0.93515000 1.0
O O19 1 0.34007400 0.17003700 0.58008700 1.0
O O20 1 0.96107500 0.48053800 0.26000700 1.0
O O21 1 0.66607600 0.83303800 0.91527500 1.0
O O22 1 0.82996300 0.17003700 0.58008700 1.0
O O23 1 0.51946200 0.48053800 0.26000700 1.0
O O24 1 0.16696200 0.83303800 0.91527500 1.0
O O25 1 0.82996300 0.65992600 0.58008700 1.0
O O26 1 0.51946200 0.03892500 0.26000700 1.0
O O27 1 0.16696200 0.33392400 0.91527500 1.0
O O28 1 0.65992600 0.82996300 0.41991300 1.0
O O29 1 0.33392400 0.16696200 0.08472500 1.0
O O30 1 0.03892500 0.51946200 0.73999300 1.0
O O31 1 0.66666700 0.33333300 0.41788400 1.0
O O32 1 0.33333300 0.66666700 0.06485000 1.0
O O33 1 0.00000000 0.00000000 0.75304900 1.0
O O34 1 0.17003700 0.82996300 0.41991300 1.0
O O35 1 0.83303800 0.16696200 0.08472500 1.0
O O36 1 0.48053800 0.51946200 0.73999300 1.0
O O37 1 0.17003700 0.34007400 0.41991300 1.0
O O38 1 0.83303800 0.66607600 0.08472500 1.0
O O39 1 0.48053800 0.96107500 0.73999300 1.0
