Zr2CuOs

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-864897 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Zr2CuOs

MP-ID

mp-864897

Elements

Sites

Density

10.3397

g/cm³

Volume

70.06

Å³

Cell a

4.6272

Cell b

4.6272

Cell c

4.6272

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

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 11)

2θ	d (Å)	I	hkl
23.55	3.7781	16.8	(1,1,1)
27.26	3.2720	3.0	(1,1,0)
38.93	2.3136	100.0	(2,1,1)
46.00	1.9731	9.0	(2,2,1)
56.23	1.6360	16.8	(2,2,0)
61.80	1.5013	4.0	(3,2,2)
63.59	1.4633	1.3	(3,2,1)
70.50	1.3358	33.6	(3,3,2)
75.49	1.2594	3.1	(3,3,3)
83.58	1.1568	10.6	(4,2,2)
88.37	1.1061	3.3	(4,3,2)

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Energy Properties

Formation Energy/atom

-0.34157

eV/atom

Energy/atom

-8.44707

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.7420

eV/atom

Volume/atom

17.51

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

162.384

GPa

G_VRH

48.901

GPa

Young's Modulus E

133.320

GPa

Poisson Ratio ν

0.363

Pugh Ratio K/G

3.321

Vickers Hardness Est.

1.780

GPa

Ductility

Brittle

Anisotropy

0.688

Lame λ

129.783

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

0.5343

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.923%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3753

smaller = more stable mixing

VEC

6.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.081

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.674

Family

Zr-based Alloy

Matrix Element

Zr · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.6880

Homogeneous Poisson ν

0.3630

Debye Temperature

280.7

Sound Velocity

2,449.4

m/s

Homogeneity

0.3630

Related Tasks

Related computation task IDs (5)

aaachvrr aaadunzz aaaehfki aaaethjm aaafxeeu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-864897

Reference Citation

The crystal structure and related material properties of Zr2CuOs were obtained from the Materials Project database (MP-ID: mp-864897, 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

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Zr2CuOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62724493
_cell_length_b   4.62724493
_cell_length_c   4.62724493
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2CuOs
_chemical_formula_sum   'Zr2 Cu1 Os1'
_cell_volume   70.05715030
_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  -0.00000000  -0.00000000  -0.00000000  1.0
  Zr  Zr1  1  0.49999900  0.49999900  0.49999900  1.0
  Cu  Cu2  1  0.25000000  0.25000000  0.25000000  1.0
  Os  Os3  1  0.75000100  0.75000100  0.75000100  1.0

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