Pr2Be4CuIr5

High-Entropy Materials HEA

MP-ID: mp-3247918 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Pr2Be4CuIr5

MP-ID

mp-3247918

Elements

Sites

Density

12.5648

g/cm³

Volume

177.42

Å³

Cell a

6.4000

Cell b

6.4000

Cell c

6.4013

α Angle

128.90

β Angle

113.80

γ Angle

88.18

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

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
15.93	5.5648	4.7	(0,1,-1)
15.93	5.5648	4.7	(1,0,0)
19.31	4.5967	15.0	(1,1,-1)
20.49	4.3337	2.5	(0,0,1)
20.50	4.3319	2.0	(1,-1,0)
25.48	3.4955	75.4	(1,-1,1)
28.30	3.1533	2.4	(1,1,-2)
28.30	3.1533	2.4	(1,1,0)
28.31	3.1526	5.3	(2,0,-1)
31.82	2.8123	24.7	(0,1,-2)
31.82	2.8123	24.7	(1,0,1)
31.83	2.8113	49.5	(1,-2,1)
31.89	2.8067	4.9	(1,2,-2)
32.17	2.7824	100.0	(0,2,-2)
32.43	2.7605	2.9	(1,-1,-1)
36.32	2.4733	2.2	(1,0,-2)
36.33	2.4726	2.3	(2,-1,-1)
38.02	2.3666	89.5	(2,0,-2)
38.02	2.3666	89.5	(0,2,0)
39.20	2.2984	82.7	(2,2,-2)
41.68	2.1669	27.3	(0,0,2)
41.70	2.1660	27.1	(2,-2,0)
42.51	2.1267	12.7	(1,2,-3)
42.51	2.1267	12.7	(2,1,0)

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Energy Properties

Formation Energy/atom

-0.66811

eV/atom

Energy/atom

-29.73506

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.7351

eV/atom

Volume/atom

14.79

Å³

c/a Ratio

1.0002

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 · 0.417

Element Family

5d-TM

Solute Fraction

0.583

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2367

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2818

J/mol·K

Ω Parameter

0.7739

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.036%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3997

smaller = more stable mixing

VEC

5.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.250

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8921

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcupy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247918

Reference Citation

The crystal structure and related material properties of Pr2Be4CuIr5 were obtained from the Materials Project database (MP-ID: mp-3247918, 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_Pr2Be4CuIr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.40003777
_cell_length_b   6.40003793
_cell_length_c   6.40130509
_cell_angle_alpha   128.90136086
_cell_angle_beta   113.79873667
_cell_angle_gamma   88.18280084
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2Be4CuIr5
_chemical_formula_sum   'Pr2 Be4 Cu1 Ir5'
_cell_volume   177.42135809
_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  0.24969623  0.99966206  0.74935829  1.0
  Pr  Pr1  1  0.75030377  0.00033794  0.25064171  1.0
  Be  Be2  1  0.08190887  0.32792014  0.25071918  1.0
  Be  Be3  1  0.91809113  0.67207986  0.74928082  1.0
  Be  Be4  1  0.42279805  0.66881031  0.25071918  1.0
  Be  Be5  1  0.57720195  0.33118969  0.74928082  1.0
  Cu  Cu6  1  0.00000000  0.50000000  0.00000000  1.0
  Ir  Ir7  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir8  1  0.24752785  0.99095923  0.24537280  1.0
  Ir  Ir9  1  0.75247215  0.00904077  0.75462720  1.0
  Ir  Ir10  1  0.24558643  0.50215505  0.75462720  1.0
  Ir  Ir11  1  0.75441357  0.49784495  0.24537280  1.0

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