Dy5Ta3(P3Ir4)4

High-Entropy Materials HEA

MP-ID: mp-3295011 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Dy5Ta3(P3Ir4)4

MP-ID

mp-3295011

Elements

Sites

Density

14.4044

g/cm³

Volume

553.63

Å³

Cell a

12.6895

Cell b

12.6895

Cell c

3.9701

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
8.05	10.9894	1.0	(1,0,-1,0)
13.96	6.3447	4.1	(2,-1,-1,0)
21.39	4.1536	2.5	(3,-1,-2,0)
26.48	3.3655	2.6	(2,-1,-1,1)
28.13	3.1724	20.1	(4,-2,-2,0)
31.16	2.8700	5.7	(2,1,-3,1)
31.16	2.8700	5.7	(3,-1,-2,1)
35.61	2.5211	3.2	(5,-2,-3,0)
36.25	2.4783	100.0	(4,-2,-2,1)
37.19	2.4176	14.4	(4,-1,-3,1)
37.50	2.3981	6.3	(5,-1,-4,0)
41.07	2.1979	3.6	(5,0,-5,0)
42.76	2.1149	1.3	(3,3,-6,0)
42.76	2.1149	2.7	(6,-3,-3,0)
43.58	2.0768	1.9	(6,-2,-4,0)
44.12	2.0527	6.6	(5,-1,-4,1)
45.71	1.9851	19.7	(0,0,0,2)
45.98	1.9738	8.3	(6,-1,-5,0)
47.27	1.9229	9.8	(5,0,-5,1)
48.79	1.8666	1.9	(6,-3,-3,1)
49.78	1.8316	10.2	(6,0,-6,0)
49.78	1.8316	5.1	(6,-6,0,0)
50.52	1.8067	7.4	(7,-3,-4,0)
51.72	1.7674	1.8	(6,-1,-5,1)

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Energy Properties

Formation Energy/atom

-1.05313

eV/atom

Energy/atom

-35.81588

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.8159

eV/atom

Volume/atom

15.38

Å³

c/a Ratio

0.3129

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0112

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

1.2079

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0422

J/mol·K

Ω Parameter

9.2729

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.686%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3676

smaller = more stable mixing

VEC

7.472

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.982

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8713

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmhf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295011

Reference Citation

The crystal structure and related material properties of Dy5Ta3(P3Ir4)4 were obtained from the Materials Project database (MP-ID: mp-3295011, 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_Dy5Ta3(P3Ir4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.68945976
_cell_length_b   12.68945984
_cell_length_c   3.97012090
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999723
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy5Ta3(P3Ir4)4
_chemical_formula_sum   'Dy5 Ta3 P12 Ir16'
_cell_volume   553.63131126
_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
  Dy  Dy0  1  0.33333300  0.66666700  0.50000000  1.0
  Dy  Dy1  1  0.66666700  0.33333300  0.50000000  1.0
  Dy  Dy2  1  1.00000000  0.81423582  0.00000000  1.0
  Dy  Dy3  1  0.18576418  0.18576418  0.00000000  1.0
  Dy  Dy4  1  0.81423582  1.00000000  0.00000000  1.0
  Ta  Ta5  1  1.00000000  0.45219277  0.50000000  1.0
  Ta  Ta6  1  0.54780723  0.54780723  0.50000000  1.0
  Ta  Ta7  1  0.45219277  1.00000000  0.50000000  1.0
  P  P8  1  0.00000000  0.64302780  0.50000000  1.0
  P  P9  1  0.35697220  0.35697220  0.50000000  1.0
  P  P10  1  0.64302780  0.00000000  0.50000000  1.0
  P  P11  1  0.51701843  0.68451931  0.00000000  1.0
  P  P12  1  0.31548069  0.83249912  0.00000000  1.0
  P  P13  1  0.16750088  0.48298157  0.00000000  1.0
  P  P14  1  0.48298157  0.16750088  0.00000000  1.0
  P  P15  1  0.68451931  0.51701843  0.00000000  1.0
  P  P16  1  0.83249912  0.31548069  0.00000000  1.0
  P  P17  1  0.00000000  0.17605748  0.50000000  1.0
  P  P18  1  0.82394252  0.82394252  0.50000000  1.0
  P  P19  1  0.17605748  0.00000000  0.50000000  1.0
  Ir  Ir20  1  0.50680593  0.86333140  0.00000000  1.0
  Ir  Ir21  1  0.13666860  0.64347653  0.00000000  1.0
  Ir  Ir22  1  0.35652347  0.49319407  0.00000000  1.0
  Ir  Ir23  1  0.49319407  0.35652347  0.00000000  1.0
  Ir  Ir24  1  0.86333140  0.50680593  0.00000000  1.0
  Ir  Ir25  1  0.64347653  0.13666860  0.00000000  1.0
  Ir  Ir26  1  1.00000000  0.28412418  0.00000000  1.0
  Ir  Ir27  1  0.71587582  0.71587582  0.00000000  1.0
  Ir  Ir28  1  0.28412418  1.00000000  0.00000000  1.0
  Ir  Ir29  1  0.62713557  0.80463986  0.50000000  1.0
  Ir  Ir30  1  0.19536014  0.82249571  0.50000000  1.0
  Ir  Ir31  1  0.17750429  0.37286443  0.50000000  1.0
  Ir  Ir32  1  0.37286443  0.17750429  0.50000000  1.0
  Ir  Ir33  1  0.80463986  0.62713557  0.50000000  1.0
  Ir  Ir34  1  0.82249571  0.19536014  0.50000000  1.0
  Ir  Ir35  1  0.00000000  0.00000000  0.50000000  1.0

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