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ZrSiRu

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-7544 · Space group: P-62m (#189)

Basic Information

Formula
ZrSiRu
MP-ID
mp-7544
Elements
3
Sites
9
Density
7.6809
g/cm³
Volume
142.93
ų
Cell a
6.6868
Å
Cell b
6.6868
Å
Cell c
3.6912
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
15.30 5.7909 8.4 (1,0,-1,0)
24.11 3.6912 1.8 (0,0,0,1)
26.66 3.3434 6.2 (2,-1,-1,0)
26.66 3.3434 12.5 (1,1,-2,0)
28.68 3.1126 28.3 (1,0,-1,1)
30.88 2.8955 5.3 (2,0,-2,0)
36.25 2.4780 50.0 (2,-1,-1,1)
36.25 2.4780 100.0 (1,1,-2,1)
39.56 2.2782 32.0 (2,0,-2,1)
39.56 2.2782 64.0 (2,-2,0,1)
41.25 2.1888 16.5 (3,-1,-2,0)
41.25 2.1888 82.4 (3,-2,-1,0)
47.08 1.9303 5.7 (3,0,-3,0)
47.08 1.9303 11.4 (3,-3,0,0)
48.34 1.8827 15.5 (3,-1,-2,1)
48.34 1.8827 7.7 (2,-3,1,1)
49.38 1.8456 32.2 (0,0,0,2)
54.92 1.6717 1.4 (4,-2,-2,0)
57.00 1.6158 4.5 (2,-1,-1,2)
57.37 1.6061 3.8 (4,-1,-3,0)
57.37 1.6061 7.6 (4,-3,-1,0)
59.39 1.5563 1.5 (2,0,-2,2)
60.83 1.5228 2.4 (4,-2,-2,1)
60.83 1.5228 1.2 (2,-4,2,1)
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Energy Properties

Formation Energy/atom
-0.99247
eV/atom
Energy/atom
-19.97516
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.9752
eV/atom
Volume/atom
15.88
ų
c/a Ratio
0.5520

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0021
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

KVRH
191.197
GPa
GVRH
101.543
GPa
Young's Modulus E
258.812
GPa
Poisson Ratio ν
0.274
Pugh Ratio K/G
1.883
Vickers Hardness Est.
11.235
GPa
Ductility
Brittle
Anisotropy
0.197
Lame λ
123.502
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.333
Element Family
4d-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
0.3668
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.907%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3608
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-53.300
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
Zr-rich Multi-Component
Matrix Element
Zr · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1970
Homogeneous Poisson ν
0.2740
Debye Temperature
479.4
K
Sound Velocity
4,048.4
m/s
Homogeneity
0.2740

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-7544
Reference Citation

The crystal structure and related material properties of ZrSiRu were obtained from the Materials Project database (MP-ID: mp-7544, 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_ZrSiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.68679911
_cell_length_b   6.68679781
_cell_length_c   3.69115488
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999632
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSiRu
_chemical_formula_sum   'Zr3 Si3 Ru3'
_cell_volume   142.93197133
_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
  Zr  Zr0  1  0.41506068  0.41506068  0.50000000  1.0
  Zr  Zr1  1  0.58493932  -0.00000000  0.50000000  1.0
  Zr  Zr2  1  0.00000000  0.58493932  0.50000000  1.0
  Si  Si3  1  -0.00000000  -0.00000000  0.50000000  1.0
  Si  Si4  1  0.66666700  0.33333300  0.00000000  1.0
  Si  Si5  1  0.33333300  0.66666700  -0.00000000  1.0
  Ru  Ru6  1  -0.00000000  0.24428527  0.00000000  1.0
  Ru  Ru7  1  0.24428527  0.00000000  0.00000000  1.0
  Ru  Ru8  1  0.75571473  0.75571473  -0.00000000  1.0
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