Sc2CoIr

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-862712 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Sc2CoIr

MP-ID

mp-862712

Elements

Sites

Density

8.7130

g/cm³

Volume

65.00

Å³

Cell a

4.5132

Cell b

4.5131

Cell c

4.5108

α Angle

60.02

β Angle

60.01

γ Angle

60.04

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 24)

2θ	d (Å)	I	hkl
24.14	3.6863	50.2	(0,1,0)
24.14	3.6862	50.2	(1,0,0)
24.16	3.6837	50.1	(1,1,1)
24.16	3.6836	50.1	(0,0,1)
27.96	3.1915	57.3	(1,0,1)
27.96	3.1912	57.3	(0,1,1)
27.96	3.1911	57.3	(1,1,0)
39.93	2.2578	100.0	(1,-1,0)
39.95	2.2566	99.8	(2,1,1)
39.95	2.2566	99.8	(0,1,-1)
39.95	2.2565	99.8	(1,2,1)
39.96	2.2564	99.8	(1,0,-1)
39.97	2.2554	99.7	(1,1,2)
47.21	1.9251	9.0	(1,-1,1)
47.22	1.9250	9.0	(2,0,1)
47.22	1.9249	9.0	(0,2,1)
47.22	1.9249	9.0	(1,-1,-1)
47.23	1.9246	9.0	(1,2,0)
47.23	1.9245	9.0	(2,1,0)
47.24	1.9242	9.0	(2,2,1)
47.24	1.9241	9.0	(1,1,-1)
47.24	1.9239	9.0	(2,1,2)
47.24	1.9239	9.0	(1,0,2)
47.25	1.9238	9.0	(1,2,2)

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Energy Properties

Formation Energy/atom

-0.71956

eV/atom

Energy/atom

-7.87876

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.8655

eV/atom

Volume/atom

16.25

Å³

c/a Ratio

0.9995

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3764

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.005790

μB/Å³

Elastic Properties

K_VRH

137.361

GPa

G_VRH

60.261

GPa

Young's Modulus E

157.719

GPa

Poisson Ratio ν

0.309

Pugh Ratio K/G

2.279

Vickers Hardness Est.

5.389

GPa

Ductility

Brittle

Anisotropy

0.064

Lame λ

97.187

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.500

Element Family

3d-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

0.3398

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.093%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3583

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-51.730

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Sc-rich Multi-Component

Matrix Element

Sc · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0640

Homogeneous Poisson ν

0.3090

Debye Temperature

345.6

Sound Velocity

2,940.7

m/s

Homogeneity

0.3090

Related Tasks

Related computation task IDs (5)

aaachtuy aaadupjl aaaemhth aaaetenl aaafjdcq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-862712

Reference Citation

The crystal structure and related material properties of Sc2CoIr were obtained from the Materials Project database (MP-ID: mp-862712, 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_Sc2CoIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51318974
_cell_length_b   4.51307278
_cell_length_c   4.51078958
_cell_angle_alpha   60.01784947
_cell_angle_beta   60.01286508
_cell_angle_gamma   60.03629014
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CoIr
_chemical_formula_sum   'Sc2 Co1 Ir1'
_cell_volume   64.99999076
_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
  Sc  Sc0  1  0.00003094  0.00002368  0.99996263  1.0
  Sc  Sc1  1  0.49997430  0.49997107  0.50003356  1.0
  Co  Co2  1  0.24999982  0.25000192  0.25000281  1.0
  Ir  Ir3  1  0.74999594  0.75000334  0.75000200  1.0

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