Pr2MnBe4Ir5

High-Entropy Materials HEA

MP-ID: mp-3246770 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Pr2MnBe4Ir5

MP-ID

mp-3246770

Elements

Sites

Density

12.2565

g/cm³

Volume

180.72

Å³

Cell a

6.4453

Cell b

6.4453

Cell c

6.4436

α Angle

129.32

β Angle

113.29

γ Angle

88.36

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
15.76	5.6245	6.3	(0,1,-1)
19.20	4.6224	9.7	(1,1,-1)
20.41	4.3520	2.0	(0,0,1)
25.13	3.5436	42.9	(1,-1,1)
28.15	3.1695	3.8	(2,0,-1)
28.16	3.1686	2.8	(1,1,0)
31.52	2.8382	27.8	(1,-2,1)
31.54	2.8369	27.5	(1,0,1)
31.66	2.8260	4.7	(1,2,-2)
31.82	2.8123	30.2	(0,2,-2)
31.82	2.8123	30.2	(2,0,0)
32.46	2.7583	1.9	(1,-1,-1)
36.27	2.4769	2.1	(1,-2,0)
36.28	2.4761	1.8	(0,1,1)
37.99	2.3686	100.0	(0,2,0)
38.97	2.3112	46.8	(2,2,-2)
41.48	2.1772	16.2	(2,-2,0)
41.50	2.1760	16.3	(0,0,2)
42.17	2.1430	13.8	(0,3,-2)
42.18	2.1425	14.1	(2,1,0)
46.08	1.9696	19.1	(3,-1,-1)
46.10	1.9688	19.3	(1,1,1)
46.18	1.9658	1.9	(1,-3,2)
46.94	1.9358	8.9	(1,3,-3)

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Energy Properties

Formation Energy/atom

-0.68392

eV/atom

Energy/atom

-30.07058

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.0706

eV/atom

Volume/atom

15.06

Å³

c/a Ratio

0.9997

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9582

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021900

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

0.6892

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.067%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4031

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.676

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8921

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcsxu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246770

Reference Citation

The crystal structure and related material properties of Pr2MnBe4Ir5 were obtained from the Materials Project database (MP-ID: mp-3246770, 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_Pr2MnBe4Ir5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44529347
_cell_length_b   6.44529415
_cell_length_c   6.44361925
_cell_angle_alpha   129.31753779
_cell_angle_beta   113.28511901
_cell_angle_gamma   88.35782825
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2MnBe4Ir5
_chemical_formula_sum   'Pr2 Mn1 Be4 Ir5'
_cell_volume   180.71756777
_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  0.25257160  0.99843078  0.75100238  1.0
  Pr  Pr1  1  0.74742840  0.00156922  0.24899762  1.0
  Mn  Mn2  1  0.00000000  0.50000000  0.00000000  1.0
  Be  Be3  1  0.08224736  0.31947090  0.25022004  1.0
  Be  Be4  1  0.91775264  0.68052910  0.74977996  1.0
  Be  Be5  1  0.43074814  0.66797268  0.25022004  1.0
  Be  Be6  1  0.56925186  0.33202732  0.74977996  1.0
  Ir  Ir7  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir8  1  0.24756353  0.98821892  0.24704943  1.0
  Ir  Ir9  1  0.75243647  0.01178108  0.75295057  1.0
  Ir  Ir10  1  0.24116948  0.50051410  0.75295057  1.0
  Ir  Ir11  1  0.75883052  0.49948590  0.24704943  1.0

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