Pr2B2Ir5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296829 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Pr2B2Ir5

MP-ID

mp-3296829

Elements

Sites

Density

14.8928

g/cm³

Volume

281.99

Å³

Cell a

5.5329

Cell b

5.5329

Cell c

11.1056

α Angle

90.00

β Angle

75.58

γ Angle

120.00

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

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
8.31	10.6362	1.4	(0,0,1)
16.67	5.3181	1.9	(0,0,2)
18.73	4.7385	23.9	(1,0,1)
21.64	4.1076	2.5	(1,-1,-1)
25.12	3.5454	15.9	(0,0,3)
29.13	3.0655	4.4	(1,0,-2)
32.36	2.7665	3.8	(2,-1,1)
33.47	2.6774	19.9	(2,-1,0)
33.71	2.6591	40.0	(0,0,4)
33.75	2.6559	54.4	(1,-1,-3)
36.20	2.4815	70.0	(1,0,-3)
36.61	2.4543	25.3	(2,-1,-1)
37.65	2.3891	100.0	(2,-2,1)
37.65	2.3891	50.0	(0,2,1)
37.98	2.3693	54.5	(2,0,2)
37.98	2.3693	27.3	(0,2,0)
39.26	2.2946	1.3	(2,0,0)
40.21	2.2430	14.6	(2,-2,-1)
40.21	2.2430	7.3	(0,2,-1)
41.33	2.1846	4.1	(1,-1,-4)
41.40	2.1811	30.7	(2,-1,-2)
41.40	2.1811	61.5	(1,-2,3)
42.50	2.1272	5.6	(0,0,5)
43.99	2.0582	3.6	(1,0,-4)

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Energy Properties

Formation Energy/atom

-0.75051

eV/atom

Energy/atom

-38.00577

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.0058

eV/atom

Volume/atom

15.67

Å³

c/a Ratio

2.0072

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.556

Element Family

5d-TM

Solute Fraction

0.444

Interstitial Fraction

0.222

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9950

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2727

J/mol·K

Ω Parameter

2.4408

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.177%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4306

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.836

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9057

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.503

Family

Interstitial Alloy

Matrix Element

Ir · 0.556

Related Tasks

Related computation task IDs (1)

aaahfozd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296829

Reference Citation

The crystal structure and related material properties of Pr2B2Ir5 were obtained from the Materials Project database (MP-ID: mp-3296829, 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_Pr2B2Ir5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53294203
_cell_length_b   5.53294119
_cell_length_c   11.10554643
_cell_angle_alpha   90.00000095
_cell_angle_beta   75.57531760
_cell_angle_gamma   120.00000535
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2B2Ir5
_chemical_formula_sum   'Pr4 B4 Ir10'
_cell_volume   281.98703720
_cell_formula_units_Z   2
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  0.90017567  0.95008834  0.14973799  1.0
  Pr  Pr1  1  0.69649471  0.84824736  0.45525893  1.0
  Pr  Pr2  1  0.30350629  0.15175364  0.54474007  1.0
  Pr  Pr3  1  0.09982533  0.04991266  0.85026301  1.0
  B  B4  1  0.23647069  0.61823485  0.14529546  1.0
  B  B5  1  0.56729423  0.28364762  0.14906015  1.0
  B  B6  1  0.43270677  0.71635338  0.85093985  1.0
  B  B7  1  0.76353031  0.38176615  0.85470554  1.0
  Ir  Ir8  1  0.50000000  0.50000000  0.00000000  1.0
  Ir  Ir9  1  0.00000000  0.50000200  0.00000000  1.0
  Ir  Ir10  1  0.81696162  0.40848031  0.28526934  1.0
  Ir  Ir11  1  0.30625035  0.40848131  0.28526934  1.0
  Ir  Ir12  1  0.30625135  0.89777004  0.28526934  1.0
  Ir  Ir13  1  0.00000100  0.50000000  0.50000000  1.0
  Ir  Ir14  1  0.69375065  0.10222996  0.71473166  1.0
  Ir  Ir15  1  0.69375065  0.59151969  0.71473166  1.0
  Ir  Ir16  1  0.18303938  0.59152069  0.71473166  1.0
  Ir  Ir17  1  0.50000200  0.00000000  0.00000000  1.0

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