DyY4P12Ru19

High-Entropy Materials HEA

MP-ID: mp-3294369 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

DyY4P12Ru19

MP-ID

mp-3294369

Elements

Sites

Density

8.7655

g/cm³

Volume

532.36

Å³

Cell a

12.4484

Cell b

12.4494

Cell c

3.9666

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
8.20	10.7812	2.6	(1,-1,0,0)
14.23	6.2247	5.5	(1,-2,1,0)
14.23	6.2242	3.4	(2,-1,-1,0)
21.81	4.0747	1.3	(3,-1,-2,0)
26.65	3.3451	3.2	(2,-1,-1,1)
28.68	3.1123	8.0	(2,-4,2,0)
28.68	3.1121	7.3	(2,2,-4,0)
28.68	3.1121	7.3	(4,-2,-2,0)
31.47	2.8424	6.5	(2,-3,1,1)
31.48	2.8423	5.5	(3,-2,-1,1)
31.48	2.8423	3.3	(3,-1,-2,1)
33.65	2.6633	3.1	(3,-3,0,1)
36.32	2.4734	1.4	(3,-5,2,0)
36.32	2.4733	2.4	(5,-3,-2,0)
36.32	2.4732	2.5	(5,-2,-3,0)
36.70	2.4486	48.6	(2,-4,2,1)
36.70	2.4485	100.0	(4,-2,-2,1)
37.67	2.3878	14.1	(3,-4,1,1)
37.67	2.3877	9.8	(4,-3,-1,1)
37.67	2.3876	7.4	(3,1,-4,1)
37.67	2.3876	7.4	(4,-1,-3,1)
38.26	2.3527	4.7	(4,-5,1,0)
38.26	2.3526	3.4	(5,-4,-1,0)
38.26	2.3525	2.2	(4,1,-5,0)

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Energy Properties

Formation Energy/atom

-0.92746

eV/atom

Energy/atom

-20.49211

eV/atom

Energy above Hull

0.0007

eV/atom

Uncorrected Energy

-20.4921

eV/atom

Volume/atom

14.79

Å³

c/a Ratio

0.3186

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0034

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ru · 0.528

Element Family

4d-TM

Solute Fraction

0.472

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0472

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7062

J/mol·K

Ω Parameter

1.9059

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.406%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3376

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.895

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7554

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflin

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294369

Reference Citation

The crystal structure and related material properties of DyY4P12Ru19 were obtained from the Materials Project database (MP-ID: mp-3294369, 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_DyY4P12Ru19
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.44844449
_cell_length_b   12.44936790
_cell_length_c   3.96661048
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00244761
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyY4P12Ru19
_chemical_formula_sum   'Dy1 Y4 P12 Ru19'
_cell_volume   532.35564424
_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  0.00000000  0.18336469  0.50000000  1.0
  Y  Y1  1  0.81650245  0.81648919  0.50000000  1.0
  Y  Y2  1  0.18349755  0.99998674  0.50000000  1.0
  Y  Y3  1  0.66669541  0.33329076  0.00000000  1.0
  Y  Y4  1  0.33330459  0.66659635  0.00000000  1.0
  P  P5  1  0.00000000  0.81509417  0.00000000  1.0
  P  P6  1  0.18491774  0.18508359  0.00000000  1.0
  P  P7  1  0.81508226  0.00016585  0.00000000  1.0
  P  P8  1  0.69419965  0.17122131  0.50000000  1.0
  P  P9  1  0.82880484  0.52291688  0.50000000  1.0
  P  P10  1  0.47698683  0.30580670  0.50000000  1.0
  P  P11  1  0.17119516  0.69411304  0.50000000  1.0
  P  P12  1  0.52301317  0.82881887  0.50000000  1.0
  P  P13  1  0.30580035  0.47702166  0.50000000  1.0
  P  P14  1  1.00000000  0.37303366  0.00000000  1.0
  P  P15  1  0.62681230  0.62682332  0.00000000  1.0
  P  P16  1  0.37318770  0.00001102  0.00000000  1.0
  Ru  Ru17  1  0.00000000  0.55437031  0.00000000  1.0
  Ru  Ru18  1  0.44541038  0.44553051  0.00000000  1.0
  Ru  Ru19  1  0.55458962  0.00012014  0.00000000  1.0
  Ru  Ru20  1  0.00000000  0.71695788  0.50000000  1.0
  Ru  Ru21  1  0.28284170  0.28298732  0.50000000  1.0
  Ru  Ru22  1  0.71715830  0.00014562  0.50000000  1.0
  Ru  Ru23  1  0.80801219  0.18508538  0.00000000  1.0
  Ru  Ru24  1  0.81496213  0.62270380  0.00000000  1.0
  Ru  Ru25  1  0.37725109  0.19227807  0.00000000  1.0
  Ru  Ru26  1  0.18503787  0.80774067  0.00000000  1.0
  Ru  Ru27  1  0.62274891  0.81502698  0.00000000  1.0
  Ru  Ru28  1  0.19198781  0.37707119  0.00000000  1.0
  Ru  Ru29  1  0.87388819  0.36618951  0.50000000  1.0
  Ru  Ru30  1  0.63369890  0.50755407  0.50000000  1.0
  Ru  Ru31  1  0.49240347  0.12615738  0.50000000  1.0
  Ru  Ru32  1  0.36630110  0.87385617  0.50000000  1.0
  Ru  Ru33  1  0.50759653  0.63375391  0.50000000  1.0
  Ru  Ru34  1  0.12611181  0.49230132  0.50000000  1.0
  Ru  Ru35  1  1.00000000  0.00033397  0.00000000  1.0

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