Hf2CuOs

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-864974 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Hf2CuOs

MP-ID

mp-864974

Elements

Sites

Density

15.0017

g/cm³

Volume

67.60

Å³

Cell a

4.5726

Cell b

4.5726

Cell c

4.5726

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

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 13)

2θ	d (Å)	I	hkl
23.83	3.7335	8.9	(1,0,0)
27.59	3.2333	3.2	(1,1,0)
39.41	2.2863	100.0	(1,0,-1)
46.58	1.9498	1.6	(1,-1,-1)
46.58	1.9498	3.2	(2,1,0)
56.96	1.6167	5.7	(0,2,2)
56.96	1.6167	11.4	(2,2,0)
62.62	1.4836	2.1	(2,0,-1)
71.47	1.3200	11.6	(2,-1,-1)
71.47	1.3200	23.2	(3,1,0)
84.81	1.1432	7.5	(2,0,-2)
84.81	1.1432	3.7	(4,2,2)
89.71	1.0931	1.2	(3,1,-1)

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Energy Properties

Formation Energy/atom

-0.42781

eV/atom

Energy/atom

-9.23805

eV/atom

Energy above Hull

0.0126

eV/atom

Uncorrected Energy

-39.0307

eV/atom

Volume/atom

16.90

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

175.345

GPa

G_VRH

56.988

GPa

Young's Modulus E

154.253

GPa

Poisson Ratio ν

0.353

Pugh Ratio K/G

3.077

Vickers Hardness Est.

2.716

GPa

Ductility

Brittle

Anisotropy

0.944

Lame λ

137.353

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.500

Element Family

5d-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

0.5762

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.619%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3897

smaller = more stable mixing

VEC

6.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.290

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.500

Family

Hf-rich Multi-Component

Matrix Element

Hf · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.9440

Homogeneous Poisson ν

0.3530

Debye Temperature

254.3

Sound Velocity

2,192.3

m/s

Homogeneity

0.3530

Related Tasks

Related computation task IDs (5)

aaachwai aaadwpjr aaaehdme aaaetchb aaafjdgv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-864974

Reference Citation

The crystal structure and related material properties of Hf2CuOs were obtained from the Materials Project database (MP-ID: mp-864974, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Hf2CuOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57260672
_cell_length_b   4.57260744
_cell_length_c   4.57260744
_cell_angle_alpha   59.99998956
_cell_angle_beta   60.00000522
_cell_angle_gamma   60.00000522
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2CuOs
_chemical_formula_sum   'Hf2 Cu1 Os1'
_cell_volume   67.60466891
_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
  Hf  Hf0  1  0.00000000  -0.00000000  0.00000000  1.0
  Hf  Hf1  1  0.49999900  0.49999900  0.49999900  1.0
  Cu  Cu2  1  0.25000000  0.25000000  0.25000000  1.0
  Os  Os3  1  0.75000000  0.75000000  0.75000000  1.0

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