PrDy(ZrIr)2

高熵材料 HEA

MP-ID: mp-3294842 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

PrDy(ZrIr)2

MP-ID

mp-3294842

Elements

Sites

Density

10.4561

g/cm³

Volume

276.42

Å³

Cell a

4.5914

Cell b

7.1363

Cell c

8.4364

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmc2_1

Point Group

mm2

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
10.49	8.4364	2.9	(0,0,1)
21.06	4.2182	3.5	(0,0,2)
24.51	3.6313	17.6	(0,1,2)
24.95	3.5682	2.4	(0,2,0)
25.37	3.5110	37.9	(1,1,1)
31.41	2.8482	78.3	(1,1,2)
31.76	2.8174	4.7	(1,2,0)
32.88	2.7242	33.3	(0,2,2)
33.53	2.6723	100.0	(1,2,1)
34.27	2.6163	20.2	(0,1,3)
37.50	2.3981	64.4	(1,0,3)
39.24	2.2957	55.5	(2,0,0)
39.35	2.2895	24.1	(0,3,1)
39.65	2.2732	1.7	(1,1,3)
42.88	2.1091	6.6	(0,0,4)
43.69	2.0720	21.1	(0,3,2)
44.20	2.0489	24.4	(1,3,1)
44.81	2.0226	4.2	(0,1,4)
45.58	1.9903	21.1	(1,2,3)
46.82	1.9404	6.7	(2,1,2)
49.23	1.8510	3.3	(1,1,4)
50.24	1.8162	5.9	(0,3,3)
50.25	1.8156	1.5	(0,2,4)
51.20	1.7841	6.4	(0,4,0)

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Energy Properties

Formation Energy/atom

-0.80283

eV/atom

Energy/atom

-36.07017

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.0702

eV/atom

Volume/atom

23.04

Å³

c/a Ratio

1.8374

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0106

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Shared across all datasets

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

HEA

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.8659

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.482%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4519

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.856

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmas

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294842

Reference Citation

The crystal structure and related material properties of PrDy(ZrIr)2 were obtained from the Materials Project database (MP-ID: mp-3294842, 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_PrDy(ZrIr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59138178
_cell_length_b   7.13633884
_cell_length_c   8.43635238
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrDy(ZrIr)2
_chemical_formula_sum   'Pr2 Dy2 Zr4 Ir4'
_cell_volume   276.42262114
_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  0.75000000  0.01216562  0.67704937  1.0
  Pr  Pr1  1  0.75000000  0.51216562  0.82295063  1.0
  Dy  Dy2  1  0.25000000  0.98370185  0.32102418  1.0
  Dy  Dy3  1  0.25000000  0.48370185  0.17897582  1.0
  Zr  Zr4  1  0.25000000  0.36203095  0.56745448  1.0
  Zr  Zr5  1  0.25000000  0.86203095  0.93254552  1.0
  Zr  Zr6  1  0.75000000  0.64178681  0.41446470  1.0
  Zr  Zr7  1  0.75000000  0.14178681  0.08553530  1.0
  Ir  Ir8  1  0.25000000  0.22738198  0.92174359  1.0
  Ir  Ir9  1  0.25000000  0.72738198  0.57825641  1.0
  Ir  Ir10  1  0.75000000  0.77293077  0.09347314  1.0
  Ir  Ir11  1  0.75000000  0.27293077  0.40652686  1.0

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