PrB2Ir3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-11594 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

PrB2Ir3

MP-ID

mp-11594

Elements

Sites

Density

14.8318

g/cm³

Volume

82.76

Å³

Cell a

5.6745

Cell b

5.6745

Cell c

2.9677

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

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
18.05	4.9142	5.4	(1,0,-1,0)
30.11	2.9677	28.1	(0,0,0,1)
35.33	2.5404	69.8	(1,0,-1,1)
36.57	2.4571	100.0	(2,0,-2,0)
36.57	2.4571	50.0	(0,2,-2,0)
44.16	2.0508	43.1	(2,-1,-1,1)
48.07	1.8926	53.4	(2,0,-2,1)
58.63	1.5745	16.5	(3,-1,-2,1)
58.63	1.5745	16.5	(2,1,-3,1)
62.60	1.4839	11.3	(0,0,0,2)
65.03	1.4341	4.5	(3,-3,0,1)
65.03	1.4341	4.5	(3,0,-3,1)
65.03	1.4341	4.5	(0,3,-3,1)
65.83	1.4186	9.7	(4,-2,-2,0)
65.83	1.4186	9.7	(2,-4,2,0)
65.83	1.4186	9.7	(2,2,-4,0)
74.07	1.2799	4.6	(4,-2,-2,1)
74.07	1.2799	4.6	(2,-4,2,1)
74.07	1.2799	4.6	(2,2,-4,1)
74.73	1.2702	12.8	(2,-2,0,2)
74.73	1.2702	25.5	(2,0,-2,2)
76.99	1.2386	5.0	(4,-3,-1,1)
76.99	1.2386	5.0	(4,-1,-3,1)
76.99	1.2386	5.0	(3,1,-4,1)

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Energy Properties

Formation Energy/atom

-0.61869

eV/atom

Energy/atom

-8.06362

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.2251

eV/atom

Volume/atom

13.79

Å³

c/a Ratio

0.5230

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

231.473

GPa

G_VRH

96.666

GPa

Young's Modulus E

254.562

GPa

Poisson Ratio ν

0.317

Pugh Ratio K/G

2.395

Vickers Hardness Est.

7.440

GPa

Ductility

Brittle

Anisotropy

2.455

Lame λ

167.029

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

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

1.8709

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.201%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3817

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.579

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.491

Family

Interstitial Alloy

Matrix Element

Ir · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.4550

Homogeneous Poisson ν

0.3170

Debye Temperature

380.6

Sound Velocity

2,857.7

m/s

Homogeneity

0.3170

Related Tasks

Related computation task IDs (5)

aaadmlse aaadswsv aaaegtmo aaaeutwd aaafjkhd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-11594

Reference Citation

The crystal structure and related material properties of PrB2Ir3 were obtained from the Materials Project database (MP-ID: mp-11594, 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_PrB2Ir3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67447277
_cell_length_b   5.67447240
_cell_length_c   2.96773018
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001432
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrB2Ir3
_chemical_formula_sum   'Pr1 B2 Ir3'
_cell_volume   82.75723773
_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
  Pr  Pr0  1  0.00000000  0.00000000  -0.00000000  1.0
  B  B1  1  0.66666700  0.33333300  -0.00000000  1.0
  B  B2  1  0.33333300  0.66666700  -0.00000000  1.0
  Ir  Ir3  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir4  1  0.50000000  0.00000000  0.50000000  1.0
  Ir  Ir5  1  0.00000000  0.50000000  0.50000000  1.0

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