ScBIr3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10113 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

ScBIr3

MP-ID

mp-10113

Elements

Sites

Density

14.9389

g/cm³

Volume

70.30

Å³

Cell a

4.1271

Cell b

4.1271

Cell c

4.1271

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

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
21.53	4.1271	19.7	(1,0,0)
30.64	2.9183	13.0	(1,1,0)
37.75	2.3828	100.0	(1,1,1)
43.87	2.0636	51.8	(2,0,0)
49.38	1.8457	9.1	(2,1,0)
54.46	1.6849	5.8	(2,1,1)
63.79	1.4592	34.1	(2,2,0)
68.16	1.3757	4.5	(2,2,1)
72.41	1.3051	2.6	(3,1,0)
76.56	1.2444	38.8	(3,1,1)
80.64	1.1914	11.8	(2,2,2)
84.68	1.1447	2.1	(3,2,0)
88.68	1.1030	3.2	(3,2,1)

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Energy Properties

Formation Energy/atom

-0.65934

eV/atom

Energy/atom

-8.56477

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.8695

eV/atom

Volume/atom

14.06

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

242.814

GPa

G_VRH

121.824

GPa

Young's Modulus E

313.108

GPa

Poisson Ratio ν

0.285

Pugh Ratio K/G

1.993

Vickers Hardness Est.

11.816

GPa

Ductility

Brittle

Anisotropy

0.473

Lame λ

161.598

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.600

Element Family

5d-TM

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.4756

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.644%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3259

smaller = more stable mixing

VEC

6.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-41.130

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.574

Family

Interstitial Alloy

Matrix Element

Ir · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4730

Homogeneous Poisson ν

0.2850

Debye Temperature

392.6

Sound Velocity

3,183.8

m/s

Homogeneity

0.2850

Related Tasks

Related computation task IDs (3)

aaaceiri aaaehcxw aaafaniy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10113

Reference Citation

The crystal structure and related material properties of ScBIr3 were obtained from the Materials Project database (MP-ID: mp-10113, 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_ScBIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.12710079
_cell_length_b   4.12710079
_cell_length_c   4.12710079
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBIr3
_chemical_formula_sum   'Sc1 B1 Ir3'
_cell_volume   70.29674651
_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  -0.00000000  -0.00000000  -0.00000000  1.0
  B  B1  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir2  1  -0.00000000  0.50000000  0.50000000  1.0
  Ir  Ir3  1  0.50000000  -0.00000000  0.50000000  1.0
  Ir  Ir4  1  0.50000000  0.50000000  -0.00000000  1.0

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