DySiPtRh

High-Entropy Materials HEA

MP-ID: mp-3252136 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

DySiPtRh

MP-ID

mp-3252136

Elements

Sites

Density

11.3158

g/cm³

Volume

143.39

Å³

Cell a

9.1242

Cell b

9.1242

Cell c

4.0665

α Angle

90.00

β Angle

90.00

γ Angle

154.94

Space Group

Cmcm

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
9.93	8.9069	15.4	(1,-1,0)
23.01	3.8647	4.2	(1,0,0)
27.07	3.2940	12.6	(2,-1,0)
29.75	3.0029	2.1	(2,-2,1)
30.10	2.9690	14.2	(3,-3,0)
31.95	2.8014	4.2	(1,0,1)
33.85	2.6483	13.4	(3,-2,0)
35.06	2.5596	100.0	(2,-1,1)
37.51	2.3979	23.5	(3,-3,1)
40.66	2.2192	1.4	(3,-2,1)
44.56	2.0332	18.9	(0,0,2)
45.84	1.9795	17.4	(1,1,0)
46.50	1.9531	12.0	(4,-4,1)
48.03	1.8943	5.1	(4,-3,1)
50.74	1.7994	1.0	(1,0,2)
51.63	1.7704	11.5	(5,-4,0)
52.92	1.7302	4.2	(2,-1,2)
54.72	1.6776	5.3	(3,-3,2)
55.82	1.6470	5.0	(4,-2,0)
56.71	1.6232	2.2	(5,-4,1)
57.11	1.6127	6.0	(3,-2,2)
60.66	1.5265	11.7	(4,-2,1)
61.91	1.4989	4.9	(6,-5,0)
65.85	1.4183	11.8	(1,1,2)

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Energy Properties

Formation Energy/atom

-1.31570

eV/atom

Energy/atom

-30.41058

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.4106

eV/atom

Volume/atom

17.92

Å³

c/a Ratio

0.4457

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.250

Element Family

Lanthanide

Solute Fraction

0.750

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3863

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.5257

J/mol·K

Ω Parameter

1.7814

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.954%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4329

smaller = more stable mixing

VEC

8.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.366

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdawe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252136

Reference Citation

The crystal structure and related material properties of DySiPtRh were obtained from the Materials Project database (MP-ID: mp-3252136, 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_DySiPtRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.12418938
_cell_length_b   9.12418951
_cell_length_c   4.06648287
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   154.94021337
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DySiPtRh
_chemical_formula_sum   'Dy2 Si2 Pt2 Rh2'
_cell_volume   143.39245804
_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  0.10223387  0.89776613  0.75000000  1.0
  Dy  Dy1  1  0.89776613  0.10223387  0.25000000  1.0
  Si  Si2  1  0.32079445  0.67920555  0.75000000  1.0
  Si  Si3  1  0.67920555  0.32079445  0.25000000  1.0
  Pt  Pt4  1  0.54798946  0.45201054  0.25000000  1.0
  Pt  Pt5  1  0.45201054  0.54798946  0.75000000  1.0
  Rh  Rh6  1  0.25091243  0.74908757  0.25000000  1.0
  Rh  Rh7  1  0.74908757  0.25091243  0.75000000  1.0

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