Pr16Er4(Ir3Ru)3

High-Entropy Materials HEA

MP-ID: mp-3292714 · Space group: P4 (#75)

Materials Project API

Basic Information

Formula

Pr16Er4(Ir3Ru)3

MP-ID

mp-3292714

Elements

Sites

Density

10.0634

g/cm³

Volume

817.90

Å³

Cell a

11.1571

Cell b

11.1571

Cell c

6.5705

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Tetragonal

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
7.92	11.1571	1.6	(1,0,0)
11.22	7.8892	6.8	(1,1,0)
15.89	5.5785	6.1	(2,0,0)
22.37	3.9737	59.0	(2,1,1)
22.54	3.9446	3.6	(2,2,0)
27.14	3.2853	3.0	(0,0,2)
28.32	3.1515	19.2	(1,0,2)
28.72	3.1084	85.5	(3,1,1)
31.61	2.8308	28.4	(2,0,2)
31.97	2.7995	98.4	(3,2,1)
32.63	2.7439	69.3	(2,1,2)
34.09	2.6298	19.3	(3,3,0)
35.56	2.5244	4.8	(2,2,2)
35.89	2.5021	87.0	(4,1,1)
36.00	2.4948	100.0	(4,2,0)
36.49	2.4622	31.6	(3,0,2)
37.40	2.4043	78.3	(3,1,2)
38.60	2.3323	28.4	(4,2,1)
40.03	2.2525	16.9	(3,2,2)
41.26	2.1881	4.7	(5,1,0)
42.52	2.1263	45.9	(4,0,2)
42.80	2.1129	5.4	(4,3,1)
44.11	2.0530	4.9	(3,3,2)
45.21	2.0055	57.0	(2,1,3)

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Energy Properties

Formation Energy/atom

-0.63283

eV/atom

Energy/atom

-36.68510

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.6851

eV/atom

Volume/atom

25.56

Å³

c/a Ratio

0.5889

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0107

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1852

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8537

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.056%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5086

smaller = more stable mixing

VEC

6.281

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8549

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiww

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292714

Reference Citation

The crystal structure and related material properties of Pr16Er4(Ir3Ru)3 were obtained from the Materials Project database (MP-ID: mp-3292714, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Pr16Er4(Ir3Ru)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.15706667
_cell_length_b   11.15706667
_cell_length_c   6.57050480
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr16Er4(Ir3Ru)3
_chemical_formula_sum   'Pr16 Er4 Ir9 Ru3'
_cell_volume   817.89733610
_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  0.29116574  0.08671878  0.38426261  1.0
  Pr  Pr1  1  0.29122900  0.91442589  0.88464687  1.0
  Pr  Pr2  1  0.70877100  0.08557411  0.88464687  1.0
  Pr  Pr3  1  0.70883426  0.91328122  0.38426261  1.0
  Pr  Pr4  1  0.58557411  0.79122900  0.88464687  1.0
  Pr  Pr5  1  0.58671878  0.20883426  0.38426261  1.0
  Pr  Pr6  1  0.41328122  0.79116574  0.38426261  1.0
  Pr  Pr7  1  0.41442589  0.20877100  0.88464687  1.0
  Pr  Pr8  1  0.21092780  0.41270488  0.61828440  1.0
  Pr  Pr9  1  0.21059798  0.58754163  0.11546710  1.0
  Pr  Pr10  1  0.78940202  0.41245837  0.11546710  1.0
  Pr  Pr11  1  0.78907220  0.58729512  0.61828440  1.0
  Pr  Pr12  1  0.91245837  0.71059798  0.11546710  1.0
  Pr  Pr13  1  0.91270488  0.28907220  0.61828440  1.0
  Pr  Pr14  1  0.08729512  0.71092780  0.61828440  1.0
  Pr  Pr15  1  0.08754163  0.28940202  0.11546710  1.0
  Er  Er16  1  0.00000000  0.00000000  0.49713647  1.0
  Er  Er17  1  0.00000000  0.00000000  0.99719155  1.0
  Er  Er18  1  0.50000000  0.50000000  0.99719155  1.0
  Er  Er19  1  0.50000000  0.50000000  0.49713647  1.0
  Ir  Ir20  1  0.85442049  0.14645381  0.24908800  1.0
  Ir  Ir21  1  0.85412222  0.85340687  0.74871480  1.0
  Ir  Ir22  1  0.14587778  0.14659313  0.74871480  1.0
  Ir  Ir23  1  0.14557951  0.85354619  0.24908800  1.0
  Ir  Ir24  1  0.64659313  0.35412222  0.74871480  1.0
  Ir  Ir25  1  0.64645381  0.64557951  0.24908800  1.0
  Ir  Ir26  1  0.35354619  0.35442049  0.24908800  1.0
  Ir  Ir27  1  0.35340687  0.64587778  0.74871480  1.0
  Ir  Ir28  1  0.00000000  0.50000000  0.38226043  1.0
  Ru  Ru29  1  0.50000000  0.00000000  0.12179480  1.0
  Ru  Ru30  1  0.50000000  0.00000000  0.62088082  1.0
  Ru  Ru31  1  0.00000000  0.50000000  0.88455178  1.0

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