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Ti5Si3O

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3297492 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ti5Si3O
MP-ID
mp-3297492
Elements
3
Sites
18
Density
4.6236
g/cm³
Volume
243.93
ų
Cell a
7.4118
Å
Cell b
7.4118
Å
Cell c
5.1272
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mcm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
Yes
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)
2θd (Å)Ihkl
24.01 3.7059 7.5 (2,-1,-1,0)
27.80 3.2094 2.4 (2,0,-2,0)
29.75 3.0035 5.7 (2,-1,-1,1)
35.00 2.5636 9.5 (0,0,0,2)
37.06 2.4261 10.1 (3,-2,-1,0)
37.06 2.4261 20.2 (3,-1,-2,0)
37.79 2.3807 14.7 (1,0,-1,2)
41.16 2.1930 100.0 (3,-1,-2,1)
42.24 2.1396 12.1 (3,-3,0,0)
42.24 2.1396 24.2 (3,0,-3,0)
42.90 2.1083 78.9 (2,-1,-1,2)
45.27 2.0030 1.8 (2,0,-2,2)
49.17 1.8530 2.0 (4,-2,-2,0)
49.17 1.8530 1.0 (2,2,-4,0)
51.89 1.7621 1.1 (3,-2,-1,2)
51.89 1.7621 1.1 (3,-1,-2,2)
52.51 1.7426 3.0 (4,-2,-2,1)
52.51 1.7426 1.5 (2,2,-4,1)
54.57 1.6818 1.8 (4,-3,-1,1)
54.57 1.6818 3.6 (4,-1,-3,1)
55.98 1.6427 1.2 (3,0,-3,2)
57.42 1.6047 1.3 (4,-4,0,0)
57.42 1.6047 2.6 (4,0,-4,0)
61.77 1.5017 10.8 (4,-2,-2,2)
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Energy Properties

Formation Energy/atom
-1.30135
eV/atom
Energy/atom
-12.07720
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.0772
eV/atom
Volume/atom
13.55
ų
c/a Ratio
0.6918

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0013
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.556
Element Family
3d-TM
Solute Fraction
0.444
Interstitial Fraction
0.333

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9369
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.7893
J/mol·K
Ω Parameter
0.1267
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
21.568%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5785
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-101.235
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8528
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.708
Family
Ti-based Alloy
Matrix Element
Ti · 0.556

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297492
Reference Citation

The crystal structure and related material properties of Ti5Si3O were obtained from the Materials Project database (MP-ID: mp-3297492, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Ti5Si3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.41180637
_cell_length_b   7.41180644
_cell_length_c   5.12716876
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001292
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti5Si3O
_chemical_formula_sum   'Ti10 Si6 O2'
_cell_volume   243.92500455
_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  0.23770752  0.00000000  0.75000000  1.0
  Ti  Ti1  1  0.76229248  1.00000000  0.25000000  1.0
  Ti  Ti2  1  0.00000000  0.23770752  0.75000000  1.0
  Ti  Ti3  1  1.00000000  0.76229248  0.25000000  1.0
  Ti  Ti4  1  0.76229248  0.76229248  0.75000000  1.0
  Ti  Ti5  1  0.23770752  0.23770752  0.25000000  1.0
  Ti  Ti6  1  0.33333300  0.66666700  0.50000000  1.0
  Ti  Ti7  1  0.66666700  0.33333300  0.50000000  1.0
  Ti  Ti8  1  0.66666700  0.33333300  0.00000000  1.0
  Ti  Ti9  1  0.33333300  0.66666700  0.00000000  1.0
  Si  Si10  1  0.59251563  1.00000000  0.75000000  1.0
  Si  Si11  1  0.40748437  0.00000000  0.25000000  1.0
  Si  Si12  1  1.00000000  0.59251563  0.75000000  1.0
  Si  Si13  1  0.00000000  0.40748437  0.25000000  1.0
  Si  Si14  1  0.40748437  0.40748437  0.75000000  1.0
  Si  Si15  1  0.59251563  0.59251563  0.25000000  1.0
  O  O16  1  0.00000000  0.00000000  0.50000000  1.0
  O  O17  1  0.00000000  0.00000000  0.00000000  1.0
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