Dy3Re(P3Ir4)2

High-Entropy Materials HEA

MP-ID: mp-3294395 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

Dy3Re(P3Ir4)2

MP-ID

mp-3294395

Elements

Sites

Density

14.2525

g/cm³

Volume

558.61

Å³

Cell a

3.9722

Cell b

11.0573

Cell c

12.7183

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmn

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
6.95	12.7183	3.6	(0,0,1)
10.60	8.3446	4.0	(0,1,1)
13.93	6.3591	1.2	(0,0,2)
17.49	5.0703	1.5	(0,2,1)
20.95	4.2394	3.0	(0,0,3)
27.98	3.1889	19.6	(0,3,2)
28.06	3.1796	9.4	(0,0,4)
28.55	3.1269	3.7	(1,2,1)
30.85	2.8986	3.6	(1,0,3)
31.09	2.8769	5.2	(1,2,2)
35.28	2.5437	1.6	(0,0,5)
35.41	2.5352	2.7	(0,4,2)
36.12	2.4867	100.0	(1,3,2)
36.19	2.4823	43.3	(1,0,4)
37.12	2.4220	7.5	(1,1,4)
37.35	2.4075	1.4	(0,3,4)
38.89	2.3156	2.0	(0,4,3)
38.98	2.3108	5.0	(0,2,5)
39.55	2.2785	5.4	(1,3,3)
40.38	2.2337	4.5	(1,4,1)
41.44	2.1788	2.2	(0,5,1)
42.65	2.1197	1.3	(0,0,6)
43.21	2.0935	1.5	(0,3,5)
43.47	2.0818	1.0	(0,1,6)

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Energy Properties

Formation Energy/atom

-1.00474

eV/atom

Energy/atom

-35.51825

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.5183

eV/atom

Volume/atom

15.52

Å³

c/a Ratio

3.2018

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0055

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

Ir · 0.444

Element Family

5d-TM

Solute Fraction

0.556

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1858

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8589

J/mol·K

Ω Parameter

1.4759

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.268%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3626

smaller = more stable mixing

VEC

7.722

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

11.992

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8554

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfljn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294395

Reference Citation

The crystal structure and related material properties of Dy3Re(P3Ir4)2 were obtained from the Materials Project database (MP-ID: mp-3294395, 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_Dy3Re(P3Ir4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.97221415
_cell_length_b   11.05727868
_cell_length_c   12.71826691
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy3Re(P3Ir4)2
_chemical_formula_sum   'Dy6 Re2 P12 Ir16'
_cell_volume   558.61017836
_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
  Dy  Dy0  1  0.00000000  0.50000000  0.52364022  1.0
  Dy  Dy1  1  0.50000000  0.00000000  0.47635978  1.0
  Dy  Dy2  1  0.50000000  0.82013012  0.20639150  1.0
  Dy  Dy3  1  0.50000000  0.17986988  0.20639150  1.0
  Dy  Dy4  1  0.00000000  0.67986988  0.79360850  1.0
  Dy  Dy5  1  0.00000000  0.32013012  0.79360850  1.0
  Re  Re6  1  0.50000000  0.50000000  0.16377796  1.0
  Re  Re7  1  0.00000000  0.00000000  0.83622204  1.0
  P  P8  1  0.50000000  0.50000000  0.87491216  1.0
  P  P9  1  0.00000000  0.00000000  0.12508784  1.0
  P  P10  1  0.50000000  0.50000000  0.35007786  1.0
  P  P11  1  0.00000000  0.00000000  0.64992214  1.0
  P  P12  1  0.50000000  0.31587875  0.61791814  1.0
  P  P13  1  0.50000000  0.68412125  0.61791814  1.0
  P  P14  1  0.00000000  0.18412125  0.38208186  1.0
  P  P15  1  0.00000000  0.81587875  0.38208186  1.0
  P  P16  1  0.50000000  0.84304106  0.88562994  1.0
  P  P17  1  0.50000000  0.15695894  0.88562994  1.0
  P  P18  1  0.00000000  0.65695894  0.11437006  1.0
  P  P19  1  0.00000000  0.34304106  0.11437006  1.0
  Ir  Ir20  1  0.50000000  0.50000000  0.69903484  1.0
  Ir  Ir21  1  0.00000000  0.00000000  0.30096516  1.0
  Ir  Ir22  1  0.00000000  0.50000000  0.00017743  1.0
  Ir  Ir23  1  0.50000000  0.00000000  0.99982257  1.0
  Ir  Ir24  1  0.50000000  0.33209069  0.98133459  1.0
  Ir  Ir25  1  0.50000000  0.66790931  0.98133459  1.0
  Ir  Ir26  1  0.00000000  0.16790931  0.01866541  1.0
  Ir  Ir27  1  0.00000000  0.83209069  0.01866541  1.0
  Ir  Ir28  1  0.50000000  0.29988842  0.43232236  1.0
  Ir  Ir29  1  0.50000000  0.70011158  0.43232236  1.0
  Ir  Ir30  1  0.00000000  0.20011158  0.56767764  1.0
  Ir  Ir31  1  0.00000000  0.79988842  0.56767764  1.0
  Ir  Ir32  1  0.50000000  0.87215670  0.71092193  1.0
  Ir  Ir33  1  0.50000000  0.12784330  0.71092193  1.0
  Ir  Ir34  1  0.00000000  0.62784330  0.28907807  1.0
  Ir  Ir35  1  0.00000000  0.37215670  0.28907807  1.0

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