Dy5Ti3(P3Ir4)4

High-Entropy Materials HEA

MP-ID: mp-3292695 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Dy5Ti3(P3Ir4)4

MP-ID

mp-3292695

Elements

Sites

Density

13.3193

g/cm³

Volume

548.96

Å³

Cell a

12.6889

Cell b

12.6889

Cell c

3.9370

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
16.13	5.4945	5.1	(2,0,-2,0)
21.39	4.1534	8.0	(3,-1,-2,0)
22.58	3.9370	1.0	(0,0,0,1)
26.65	3.3452	3.2	(2,-1,-1,1)
27.88	3.2002	3.6	(2,0,-2,1)
28.13	3.1722	19.3	(4,-2,-2,0)
29.30	3.0478	3.2	(4,-1,-3,0)
31.31	2.8573	7.6	(2,-3,1,1)
31.31	2.8573	7.6	(3,-1,-2,1)
35.61	2.5210	3.8	(5,-2,-3,0)
36.37	2.4702	100.0	(4,-2,-2,1)
37.31	2.4100	2.9	(3,-4,1,1)
37.31	2.4100	5.7	(4,-1,-3,1)
37.51	2.3980	7.1	(5,-4,-1,0)
37.51	2.3980	1.4	(5,-1,-4,0)
40.02	2.2529	3.3	(4,0,-4,1)
41.07	2.1978	3.7	(5,0,-5,0)
42.76	2.1148	2.7	(6,-3,-3,0)
43.58	2.0767	3.7	(6,-2,-4,0)
44.23	2.0480	4.4	(5,-1,-4,1)
45.98	1.9737	6.0	(6,-1,-5,0)
46.11	1.9685	19.3	(0,0,0,2)
47.37	1.9190	10.1	(5,0,-5,1)
48.89	1.8630	2.8	(3,3,-6,1)

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Energy Properties

Formation Energy/atom

-1.12595

eV/atom

Energy/atom

-32.91753

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.9175

eV/atom

Volume/atom

15.25

Å³

c/a Ratio

0.3103

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0493

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000090

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

41.0161

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.715%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3632

smaller = more stable mixing

VEC

7.389

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.421

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8713

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiwd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292695

Reference Citation

The crystal structure and related material properties of Dy5Ti3(P3Ir4)4 were obtained from the Materials Project database (MP-ID: mp-3292695, 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_Dy5Ti3(P3Ir4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.68890703
_cell_length_b   12.68890784
_cell_length_c   3.93698420
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000044
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy5Ti3(P3Ir4)4
_chemical_formula_sum   'Dy5 Ti3 P12 Ir16'
_cell_volume   548.96260262
_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  0.81204625  0.00000000  1.0
  Dy  Dy3  1  0.18795375  0.18795375  0.00000000  1.0
  Dy  Dy4  1  0.81204625  0.00000000  0.00000000  1.0
  Ti  Ti5  1  1.00000000  0.44785416  0.50000000  1.0
  Ti  Ti6  1  0.55214584  0.55214584  0.50000000  1.0
  Ti  Ti7  1  0.44785416  0.00000000  0.50000000  1.0
  P  P8  1  1.00000000  0.64014525  0.50000000  1.0
  P  P9  1  0.35985475  0.35985475  0.50000000  1.0
  P  P10  1  0.64014525  0.00000000  0.50000000  1.0
  P  P11  1  0.51760260  0.68560201  0.00000000  1.0
  P  P12  1  0.31439799  0.83200159  0.00000000  1.0
  P  P13  1  0.16799841  0.48239740  0.00000000  1.0
  P  P14  1  0.48239740  0.16799841  0.00000000  1.0
  P  P15  1  0.68560201  0.51760260  0.00000000  1.0
  P  P16  1  0.83200159  0.31439799  0.00000000  1.0
  P  P17  1  0.00000000  0.17628104  0.50000000  1.0
  P  P18  1  0.82371896  0.82371896  0.50000000  1.0
  P  P19  1  0.17628104  1.00000000  0.50000000  1.0
  Ir  Ir20  1  0.50777742  0.86657125  0.00000000  1.0
  Ir  Ir21  1  0.13342875  0.64120717  0.00000000  1.0
  Ir  Ir22  1  0.35879283  0.49222258  0.00000000  1.0
  Ir  Ir23  1  0.49222258  0.35879283  0.00000000  1.0
  Ir  Ir24  1  0.86657125  0.50777742  0.00000000  1.0
  Ir  Ir25  1  0.64120717  0.13342875  0.00000000  1.0
  Ir  Ir26  1  1.00000000  0.28275101  0.00000000  1.0
  Ir  Ir27  1  0.71724899  0.71724899  0.00000000  1.0
  Ir  Ir28  1  0.28275101  0.00000000  0.00000000  1.0
  Ir  Ir29  1  0.62687473  0.80547900  0.50000000  1.0
  Ir  Ir30  1  0.19452100  0.82139573  0.50000000  1.0
  Ir  Ir31  1  0.17860427  0.37312527  0.50000000  1.0
  Ir  Ir32  1  0.37312527  0.17860427  0.50000000  1.0
  Ir  Ir33  1  0.80547900  0.62687473  0.50000000  1.0
  Ir  Ir34  1  0.82139573  0.19452100  0.50000000  1.0
  Ir  Ir35  1  0.00000000  0.00000000  0.50000000  1.0

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