KBIr2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631536 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

KBIr2

MP-ID

mp-631536

Elements

Sites

Density

12.3358

g/cm³

Volume

58.47

Å³

Cell a

4.3566

Cell b

4.3566

Cell c

4.3566

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 7)

2θ	d (Å)	I	hkl
25.03	3.5571	1.5	(1,1,1)
28.99	3.0806	76.9	(1,1,0)
41.45	2.1783	100.0	(2,1,1)
51.37	1.7786	22.3	(2,2,2)
60.07	1.5403	16.7	(2,2,0)
68.05	1.3777	29.5	(3,2,1)
75.61	1.2576	34.1	(3,3,2)

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Energy Properties

Formation Energy/atom

1.58491

eV/atom

Energy/atom

-27.93592

eV/atom

Energy above Hull

1.7944

eV/atom

Uncorrected Energy

-4.6725

eV/atom

Volume/atom

14.62

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0024

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

K_VRH

136.470

GPa

G_VRH

27.990

GPa

Young's Modulus E

78.597

GPa

Poisson Ratio ν

0.404

Pugh Ratio K/G

4.876

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

-8.391

Lame λ

117.810

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

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

2.2235

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.257%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5782

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.934

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.269

Family

Interstitial Alloy

Matrix Element

Ir · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-8.3910

Homogeneous Poisson ν

0.4040

Debye Temperature

214.3

Sound Velocity

1,706.1

m/s

Homogeneity

0.4040

Related Tasks

Related computation task IDs (5)

aaadnqvz aaadwmyo aaadyaxx aaaetsok aaafiuks

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631536

Reference Citation

The crystal structure and related material properties of KBIr2 were obtained from the Materials Project database (MP-ID: mp-631536, 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_KBIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35655135
_cell_length_b   4.35655135
_cell_length_c   4.35655135
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBIr2
_chemical_formula_sum   'K1 B1 Ir2'
_cell_volume   58.46736389
_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
  K  K0  1  0.50000000  0.50000000  0.50000000  1.0
  B  B1  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir2  1  0.75000000  0.75000000  0.75000000  1.0
  Ir  Ir3  1  0.25000000  0.25000000  0.25000000  1.0

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