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Zr2OsRu

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-977549 · Space group: Fm-3m (#225)

Basic Information

Formula
Zr2OsRu
MP-ID
mp-977549
Elements
3
Sites
4
Density
11.2559
g/cm³
Volume
69.89
ų
Cell a
4.6236
Å
Cell b
4.6236
Å
Cell c
4.6236
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic F
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
23.57 3.7751 21.2 (1,1,1)
23.57 3.7751 10.6 (0,1,0)
23.57 3.7751 10.6 (1,0,0)
27.28 3.2694 11.7 (0,1,1)
27.28 3.2694 11.7 (1,1,0)
27.28 3.2694 11.7 (1,0,1)
38.96 2.3118 100.0 (1,1,2)
38.96 2.3118 100.0 (1,2,1)
38.96 2.3118 100.0 (1,0,-1)
38.96 2.3118 100.0 (0,1,-1)
38.96 2.3118 100.0 (2,1,1)
38.96 2.3118 100.0 (1,-1,0)
46.04 1.9715 2.0 (1,2,2)
46.04 1.9715 2.0 (0,1,2)
46.04 1.9715 2.0 (1,0,2)
46.04 1.9715 2.0 (2,1,2)
46.04 1.9715 5.9 (2,2,1)
46.04 1.9715 2.0 (1,2,0)
46.04 1.9715 2.0 (1,-1,-1)
46.04 1.9715 2.0 (2,1,0)
46.04 1.9715 2.0 (1,-1,1)
46.04 1.9715 2.0 (2,0,1)
48.21 1.8876 5.4 (2,2,2)
48.21 1.8876 2.7 (0,2,0)
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Energy Properties

Formation Energy/atom
-0.71346
eV/atom
Energy/atom
-31.69080
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-31.6908
eV/atom
Volume/atom
17.47
ų
c/a Ratio
-

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
196.255
GPa
GVRH
91.155
GPa
Young's Modulus E
236.802
GPa
Poisson Ratio ν
0.299
Pugh Ratio K/G
2.153
Vickers Hardness Est.
8.425
GPa
Ductility
Brittle
Anisotropy
0.131
Lame λ
135.485
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.500
Element Family
4d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.4524
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.662%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4350
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-48.579
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.674
Family
Zr-based Alloy
Matrix Element
Zr · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1310
Homogeneous Poisson ν
0.2990
Debye Temperature
364.6
K
Sound Velocity
3,178.2
m/s
Homogeneity
0.2990

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-977549
Reference Citation

The crystal structure and related material properties of Zr2OsRu were obtained from the Materials Project database (MP-ID: mp-977549, 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_Zr2OsRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62356714
_cell_length_b   4.62357511
_cell_length_c   4.62358236
_cell_angle_alpha   59.99987550
_cell_angle_beta   59.99995341
_cell_angle_gamma   59.99988071
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2OsRu
_chemical_formula_sum   'Zr2 Os1 Ru1'
_cell_volume   69.89043324
_cell_formula_units_Z   1
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  0.00000100  0.00000000  0.00000000  1.0
  Zr  Zr1  1  0.50000000  0.50000000  0.50000000  1.0
  Os  Os2  1  0.25000000  0.25000000  0.25000000  1.0
  Ru  Ru3  1  0.75000000  0.75000000  0.75000000  1.0
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