Dy3P6Ir8W

高熵材料 HEA

MP-ID: mp-3295557 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

Dy3P6Ir8W

MP-ID

mp-3295557

Elements

Sites

Density

14.1722

g/cm³

Volume

561.22

Å³

Cell a

3.9849

Cell b

11.0487

Cell c

12.7469

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
6.93	12.7469	3.7	(0,0,1)
10.60	8.3489	3.8	(0,1,1)
13.89	6.3734	1.6	(0,0,2)
17.50	5.0688	1.4	(0,2,1)
20.91	4.2490	2.9	(0,0,3)
26.38	3.3788	1.0	(1,0,2)
27.98	3.1888	20.6	(0,3,2)
28.00	3.1867	8.5	(0,0,4)
28.49	3.1327	3.9	(1,2,1)
30.76	2.9066	3.9	(1,0,3)
31.03	2.8824	5.8	(1,2,2)
35.20	2.5494	1.4	(0,0,5)
35.42	2.5344	2.9	(0,4,2)
36.07	2.4898	100.0	(1,3,2)
36.09	2.4888	44.4	(1,0,4)
36.16	2.4841	1.0	(0,1,5)
37.03	2.4279	8.2	(1,1,4)
37.31	2.4098	1.4	(0,3,4)
38.89	2.3158	2.0	(0,4,3)
38.91	2.3148	5.6	(0,2,5)
39.50	2.2816	5.3	(1,3,3)
39.72	2.2691	1.4	(1,2,4)
40.36	2.2350	4.9	(1,4,1)
41.47	2.1773	2.5	(0,5,1)

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Energy Properties

Formation Energy/atom

-1.02412

eV/atom

Energy/atom

-35.47970

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.4797

eV/atom

Volume/atom

15.59

Å³

c/a Ratio

3.1988

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0263

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.444

Element Family

5d-TM

Solute Fraction

0.556

Interstitial Fraction

0.333

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

1.7179

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.270%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3696

smaller = more stable mixing

VEC

7.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

10.378

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8554

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfncf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295557

Reference Citation

The crystal structure and related material properties of Dy3P6Ir8W were obtained from the Materials Project database (MP-ID: mp-3295557, 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_Dy3P6Ir8W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98489208
_cell_length_b   11.04872800
_cell_length_c   12.74687164
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy3P6Ir8W
_chemical_formula_sum   'Dy6 P12 Ir16 W2'
_cell_volume   561.21912087
_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  0.52271190  1.0
  Dy  Dy1  1  0.50000000  0.00000000  0.47728810  1.0
  Dy  Dy2  1  0.50000000  0.81897015  0.20435916  1.0
  Dy  Dy3  1  0.50000000  0.18102985  0.20435916  1.0
  Dy  Dy4  1  0.00000000  0.68102985  0.79564084  1.0
  Dy  Dy5  1  0.00000000  0.31897015  0.79564084  1.0
  P  P6  1  0.50000000  0.50000000  0.87351052  1.0
  P  P7  1  0.00000000  0.00000000  0.12648948  1.0
  P  P8  1  0.50000000  0.50000000  0.34757104  1.0
  P  P9  1  0.00000000  0.00000000  0.65242896  1.0
  P  P10  1  0.50000000  0.31431189  0.61770510  1.0
  P  P11  1  0.50000000  0.68568811  0.61770510  1.0
  P  P12  1  0.00000000  0.18568811  0.38229490  1.0
  P  P13  1  0.00000000  0.81431189  0.38229490  1.0
  P  P14  1  0.50000000  0.84505463  0.88559927  1.0
  P  P15  1  0.50000000  0.15494537  0.88559927  1.0
  P  P16  1  0.00000000  0.65494537  0.11440073  1.0
  P  P17  1  0.00000000  0.34505463  0.11440073  1.0
  Ir  Ir18  1  0.50000000  0.50000000  0.69662885  1.0
  Ir  Ir19  1  0.00000000  0.00000000  0.30337115  1.0
  Ir  Ir20  1  0.00000000  0.50000000  0.99655419  1.0
  Ir  Ir21  1  0.50000000  0.00000000  0.00344581  1.0
  Ir  Ir22  1  0.50000000  0.33144207  0.97945782  1.0
  Ir  Ir23  1  0.50000000  0.66855793  0.97945782  1.0
  Ir  Ir24  1  0.00000000  0.16855793  0.02054218  1.0
  Ir  Ir25  1  0.00000000  0.83144207  0.02054218  1.0
  Ir  Ir26  1  0.50000000  0.29891964  0.43247487  1.0
  Ir  Ir27  1  0.50000000  0.70108036  0.43247487  1.0
  Ir  Ir28  1  0.00000000  0.20108036  0.56752513  1.0
  Ir  Ir29  1  0.00000000  0.79891964  0.56752513  1.0
  Ir  Ir30  1  0.50000000  0.87254211  0.71023975  1.0
  Ir  Ir31  1  0.50000000  0.12745789  0.71023975  1.0
  Ir  Ir32  1  0.00000000  0.62745789  0.28976025  1.0
  Ir  Ir33  1  0.00000000  0.37254211  0.28976025  1.0
  W  W34  1  0.50000000  0.50000000  0.16057062  1.0
  W  W35  1  0.00000000  0.00000000  0.83942938  1.0

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