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TiPRu

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10739 · Space group: P-62m (#189)

Basic Information

Formula
TiPRu
MP-ID
mp-10739
Elements
3
Sites
9
Density
7.2845
g/cm³
Volume
123.03
ų
Cell a
6.2333
Å
Cell b
6.2333
Å
Cell c
3.6564
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
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
16.42 5.3982 20.8 (1,0,-1,0)
24.34 3.6564 24.0 (0,0,0,1)
28.64 3.1167 7.6 (2,-1,-1,0)
28.64 3.1167 15.3 (1,1,-2,0)
29.51 3.0273 12.5 (1,0,-1,1)
37.93 2.3719 100.0 (2,-1,-1,1)
41.59 2.1715 57.5 (2,0,-2,1)
44.40 2.0403 62.4 (3,-1,-2,0)
49.88 1.8282 24.4 (0,0,0,2)
50.74 1.7994 9.4 (3,0,-3,0)
50.74 1.7994 4.7 (0,3,-3,0)
51.28 1.7817 38.9 (3,-1,-2,1)
52.87 1.7316 2.0 (1,0,-1,2)
57.04 1.6145 2.8 (3,0,-3,1)
58.53 1.5769 6.4 (2,-1,-1,2)
61.98 1.4972 2.4 (4,-1,-3,0)
61.98 1.4972 1.2 (1,3,-4,0)
65.06 1.4336 1.7 (2,2,-4,1)
67.61 1.3855 8.6 (4,-1,-3,1)
68.97 1.3616 31.8 (3,-1,-2,2)
69.67 1.3496 5.8 (4,0,-4,0)
69.67 1.3496 2.9 (0,4,-4,0)
73.90 1.2824 8.9 (3,0,-3,2)
75.02 1.2661 9.2 (4,0,-4,1)
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Energy Properties

Formation Energy/atom
-1.07971
eV/atom
Energy/atom
-16.86783
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.8678
eV/atom
Volume/atom
13.67
ų
c/a Ratio
0.5866

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

KVRH
219.700
GPa
GVRH
102.358
GPa
Young's Modulus E
265.796
GPa
Poisson Ratio ν
0.298
Pugh Ratio K/G
2.146
Vickers Hardness Est.
9.270
GPa
Ductility
Brittle
Anisotropy
0.057
Lame λ
151.461
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.333

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.5416
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.759%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3088
smaller = more stable mixing
VEC
5.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-27.353
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.595
Family
Ti-rich Multi-Component
Matrix Element
Ti · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0570
Homogeneous Poisson ν
0.2980
Debye Temperature
521.1
K
Sound Velocity
4,186.2
m/s
Homogeneity
0.2980

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-10739
Reference Citation

The crystal structure and related material properties of TiPRu were obtained from the Materials Project database (MP-ID: mp-10739, 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_TiPRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23334157
_cell_length_b   6.23334105
_cell_length_c   3.65640302
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000280
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPRu
_chemical_formula_sum   'Ti3 P3 Ru3'
_cell_volume   123.03438246
_cell_formula_units_Z   3
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  0.41637758  0.41637758  0.50000000  1.0
  Ti  Ti1  1  0.58362242  0.00000000  0.50000000  1.0
  Ti  Ti2  1  0.00000000  0.58362242  0.50000000  1.0
  P  P3  1  0.00000000  0.00000000  0.50000000  1.0
  P  P4  1  0.66666700  0.33333300  -0.00000000  1.0
  P  P5  1  0.33333300  0.66666700  -0.00000000  1.0
  Ru  Ru6  1  -0.00000000  0.25092879  0.00000000  1.0
  Ru  Ru7  1  0.25092879  0.00000000  0.00000000  1.0
  Ru  Ru8  1  0.74907121  0.74907121  -0.00000000  1.0
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