DyYUP3

High-Entropy Materials HEA

MP-ID: mp-3249484 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

DyYUP3

MP-ID

mp-3249484

Elements

Sites

Density

7.0747

g/cm³

Volume

136.69

Å³

Cell a

6.9631

Cell b

6.9631

Cell c

6.9631

α Angle

146.70

β Angle

131.92

γ Angle

59.74

Space Group

Imm2

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
14.67	6.0380	19.0	(1,1,-1)
17.27	5.1347	25.6	(0,1,-1)
23.48	3.7889	12.7	(1,0,-1)
27.16	3.2829	100.0	(1,2,-2)
27.32	3.2639	98.6	(0,0,1)
29.59	3.0190	3.5	(2,2,-2)
31.15	2.8712	3.3	(1,1,-2)
31.15	2.8712	10.0	(2,0,-1)
31.54	2.8365	76.5	(1,-1,1)
31.57	2.8339	76.3	(2,1,-2)
31.57	2.8339	76.3	(1,2,-1)
34.95	2.5673	5.2	(0,2,-2)
39.69	2.2707	1.8	(0,1,-2)
39.69	2.2707	5.3	(1,0,1)
40.60	2.2222	1.7	(2,3,-3)
40.60	2.2222	1.7	(3,2,-2)
40.71	2.2163	1.7	(2,2,-3)
40.71	2.2163	5.0	(3,1,-2)
43.79	2.0672	2.6	(1,3,-3)
43.81	2.0662	1.5	(3,2,-3)
43.81	2.0662	1.5	(2,3,-2)
45.04	2.0127	28.3	(3,3,-3)
45.23	2.0048	55.9	(1,2,-3)
45.23	2.0048	55.9	(2,1,0)

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Energy Properties

Formation Energy/atom

-1.68524

eV/atom

Energy/atom

-28.22585

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.2259

eV/atom

Volume/atom

22.78

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.5924

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018970

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

P · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

0.3765

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.285%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4614

smaller = more stable mixing

VEC

5.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.689

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwye

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249484

Reference Citation

The crystal structure and related material properties of DyYUP3 were obtained from the Materials Project database (MP-ID: mp-3249484, 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_DyYUP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.96308299
_cell_length_b   6.96308226
_cell_length_c   6.96308335
_cell_angle_alpha   146.69793472
_cell_angle_beta   131.92137834
_cell_angle_gamma   59.74178812
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyYUP3
_chemical_formula_sum   'Dy1 Y1 U1 P3'
_cell_volume   136.68749831
_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  0.33379909  0.33379909  1.00000000  1.0
  Y  Y1  1  0.66622364  0.66622364  0.00000000  1.0
  U  U2  1  0.00003836  0.00003836  0.00000000  1.0
  P  P3  1  0.49951001  0.99951001  0.50000000  1.0
  P  P4  1  0.16545920  0.66545920  0.50000000  1.0
  P  P5  1  0.83496970  0.33496970  0.50000000  1.0

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