Dy2Si2NiRh3

High-Entropy Materials HEA

MP-ID: mp-3249825 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Dy2Si2NiRh3

MP-ID

mp-3249825

Elements

Sites

Density

9.1464

g/cm³

Volume

135.91

Å³

Cell a

8.7400

Cell b

8.7400

Cell c

4.0186

α Angle

90.00

β Angle

90.00

γ Angle

153.72

Space Group

Amm2

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
24.50	3.6339	9.9	(1,-1,1)
27.40	3.2548	6.3	(2,-1,0)
30.60	2.9218	2.4	(2,-2,1)
31.53	2.8371	15.0	(3,-3,0)
32.11	2.7874	2.1	(1,0,1)
34.70	2.5853	11.5	(2,-3,0)
34.70	2.5853	11.5	(3,-2,0)
35.49	2.5293	100.0	(2,-1,1)
38.86	2.3177	12.8	(3,-3,1)
42.48	2.1278	1.2	(4,-4,0)
45.12	2.0093	18.5	(0,0,2)
45.66	1.9868	17.9	(1,1,0)
48.41	1.8805	13.1	(4,-4,1)
52.49	1.7432	2.7	(2,0,1)
53.60	1.7097	2.0	(2,-1,2)
53.67	1.7078	3.1	(4,-5,0)
53.67	1.7078	3.1	(5,-4,0)
56.09	1.6397	5.9	(3,-3,2)
56.55	1.6274	2.9	(2,-4,0)
56.55	1.6274	2.9	(4,-2,0)
58.15	1.5865	10.3	(3,-2,2)
58.75	1.5717	2.9	(4,-5,1)
58.75	1.5717	2.9	(5,-4,1)
61.47	1.5084	3.2	(2,-4,1)

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Energy Properties

Formation Energy/atom

-1.04020

eV/atom

Energy/atom

-21.77789

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.7779

eV/atom

Volume/atom

16.99

Å³

c/a Ratio

0.4598

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

Rh · 0.375

Element Family

4d-TM

Solute Fraction

0.625

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3209

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9819

J/mol·K

Ω Parameter

2.0131

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.830%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4112

smaller = more stable mixing

VEC

8.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.346

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxlh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249825

Reference Citation

The crystal structure and related material properties of Dy2Si2NiRh3 were obtained from the Materials Project database (MP-ID: mp-3249825, 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_Dy2Si2NiRh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.73997382
_cell_length_b   8.73997461
_cell_length_c   4.01858441
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   153.72157411
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy2Si2NiRh3
_chemical_formula_sum   'Dy2 Si2 Ni1 Rh3'
_cell_volume   135.90513871
_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  0.09865297  0.90134703  0.75000000  1.0
  Dy  Dy1  1  0.90190638  0.09809362  0.25000000  1.0
  Si  Si2  1  0.32458513  0.67541487  0.75000000  1.0
  Si  Si3  1  0.67316040  0.32683960  0.25000000  1.0
  Ni  Ni4  1  0.54230479  0.45769521  0.25000000  1.0
  Rh  Rh5  1  0.46169023  0.53830977  0.75000000  1.0
  Rh  Rh6  1  0.24872016  0.75127984  0.25000000  1.0
  Rh  Rh7  1  0.74898095  0.25101905  0.75000000  1.0

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