Zr2CoOs

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-972327 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Zr2CoOs

MP-ID

mp-972327

Elements

Sites

Density

10.4322

g/cm³

Volume

68.70

Å³

Cell a

4.5972

Cell b

4.5972

Cell c

4.5972

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
23.70	3.7536	19.5	(1,1,1)
27.44	3.2507	2.5	(1,1,0)
39.19	2.2986	100.0	(2,1,1)
46.32	1.9603	10.5	(2,2,1)
56.63	1.6254	16.8	(2,2,0)
62.24	1.4915	4.6	(3,2,2)
64.05	1.4538	1.1	(3,2,1)
71.03	1.3271	33.6	(3,3,2)
76.07	1.2512	3.5	(2,2,-1)
84.25	1.1493	10.6	(4,2,2)
89.10	1.0989	3.8	(4,3,2)

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Energy Properties

Formation Energy/atom

-0.53111

eV/atom

Energy/atom

-28.46087

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.4609

eV/atom

Volume/atom

17.18

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.1489

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.016720

μB/Å³

Elastic Properties

K_VRH

15.308

GPa

G_VRH

-3.038

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.606

Pugh Ratio K/G

-5.039

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-189.391

Lame λ

17.333

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

0.4263

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.628%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3726

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-47.293

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

-189.3910

Homogeneous Poisson ν

0.6060

Homogeneity

0.6060

Related Tasks

Related computation task IDs (5)

aaadnwil aaadwmfx aaaehbvi aaaesccv aaafxfhe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-972327

Reference Citation

The crystal structure and related material properties of Zr2CoOs were obtained from the Materials Project database (MP-ID: mp-972327, 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_Zr2CoOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59720602
_cell_length_b   4.59720602
_cell_length_c   4.59720602
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2CoOs
_chemical_formula_sum   'Zr2 Co1 Os1'
_cell_volume   68.70160797
_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  0.50000000  0.50000000  0.50000000  1.0
  Co  Co2  1  0.25000000  0.25000000  0.25000000  1.0
  Os  Os3  1  0.75000100  0.75000100  0.75000100  1.0

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