Dy5Si12IrRh18

High-Entropy Materials HEA

MP-ID: mp-3292894 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Dy5Si12IrRh18

MP-ID

mp-3292894

Elements

Sites

Density

9.6184

g/cm³

Volume

551.43

Å³

Cell a

12.7121

Cell b

12.7121

Cell c

3.9402

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
8.03	11.0090	2.5	(1,0,-1,0)
26.62	3.3489	8.2	(2,-1,-1,1)
28.08	3.1780	17.6	(4,-2,-2,0)
31.26	2.8610	8.0	(3,-1,-2,1)
31.26	2.8610	1.6	(1,-3,2,1)
33.37	2.6854	6.3	(3,0,-3,1)
35.54	2.5256	3.5	(5,-2,-3,0)
36.32	2.4737	100.0	(4,-2,-2,1)
37.26	2.4135	17.8	(4,-1,-3,1)
37.43	2.4024	5.4	(5,-1,-4,0)
37.43	2.4024	10.8	(5,-4,-1,0)
39.96	2.2563	1.1	(4,0,-4,1)
40.99	2.2018	6.8	(5,0,-5,0)
42.68	2.1187	2.6	(6,-3,-3,0)
42.68	2.1187	1.3	(3,-6,3,0)
43.50	2.0805	2.0	(6,-2,-4,0)
44.15	2.0512	4.0	(5,-1,-4,1)
45.90	1.9773	7.5	(6,-1,-5,0)
46.07	1.9701	21.2	(0,0,0,2)
47.29	1.9221	7.3	(5,0,-5,1)
48.80	1.8660	5.9	(6,-3,-3,1)
49.69	1.8348	15.2	(6,0,-6,0)
50.42	1.8099	4.9	(7,-3,-4,0)
54.83	1.6745	5.6	(4,-2,-2,2)

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Energy Properties

Formation Energy/atom

-1.11536

eV/atom

Energy/atom

-22.00441

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.0044

eV/atom

Volume/atom

15.32

Å³

c/a Ratio

0.3100

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0098

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0865

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0331

J/mol·K

Ω Parameter

3.2461

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.546%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3580

smaller = more stable mixing

VEC

7.472

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.538

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7837

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjdu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292894

Reference Citation

The crystal structure and related material properties of Dy5Si12IrRh18 were obtained from the Materials Project database (MP-ID: mp-3292894, 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_Dy5Si12IrRh18
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.71211510
_cell_length_b   12.71211443
_cell_length_c   3.94024007
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999919
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy5Si12IrRh18
_chemical_formula_sum   'Dy5 Si12 Ir1 Rh18'
_cell_volume   551.42814400
_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  0.33333300  0.66666700  0.50000000  1.0
  Dy  Dy1  1  0.66666700  0.33333300  0.50000000  1.0
  Dy  Dy2  1  0.00000000  0.81448590  0.00000000  1.0
  Dy  Dy3  1  0.18551410  0.18551410  0.00000000  1.0
  Dy  Dy4  1  0.81448590  0.00000000  0.00000000  1.0
  Si  Si5  1  1.00000000  0.62850221  0.50000000  1.0
  Si  Si6  1  0.37149779  0.37149779  0.50000000  1.0
  Si  Si7  1  0.62850221  0.00000000  0.50000000  1.0
  Si  Si8  1  0.52176356  0.68619810  0.00000000  1.0
  Si  Si9  1  0.31380190  0.83556545  0.00000000  1.0
  Si  Si10  1  0.16443455  0.47823644  0.00000000  1.0
  Si  Si11  1  0.47823644  0.16443455  0.00000000  1.0
  Si  Si12  1  0.68619810  0.52176356  0.00000000  1.0
  Si  Si13  1  0.83556545  0.31380190  0.00000000  1.0
  Si  Si14  1  0.00000000  0.18356290  0.50000000  1.0
  Si  Si15  1  0.81643710  0.81643710  0.50000000  1.0
  Si  Si16  1  0.18356290  0.00000000  0.50000000  1.0
  Ir  Ir17  1  0.00000000  0.00000000  0.50000000  1.0
  Rh  Rh18  1  0.51360842  0.87343957  0.00000000  1.0
  Rh  Rh19  1  0.12656043  0.64016885  0.00000000  1.0
  Rh  Rh20  1  0.35983115  0.48639158  0.00000000  1.0
  Rh  Rh21  1  0.48639158  0.35983115  0.00000000  1.0
  Rh  Rh22  1  0.87343957  0.51360842  0.00000000  1.0
  Rh  Rh23  1  0.64016885  0.12656043  0.00000000  1.0
  Rh  Rh24  1  1.00000000  0.44566005  0.50000000  1.0
  Rh  Rh25  1  0.55433995  0.55433995  0.50000000  1.0
  Rh  Rh26  1  0.44566005  0.00000000  0.50000000  1.0
  Rh  Rh27  1  0.00000000  0.28017695  0.00000000  1.0
  Rh  Rh28  1  0.71982305  0.71982305  0.00000000  1.0
  Rh  Rh29  1  0.28017695  0.00000000  0.00000000  1.0
  Rh  Rh30  1  0.62317547  0.80592526  0.50000000  1.0
  Rh  Rh31  1  0.19407474  0.81724921  0.50000000  1.0
  Rh  Rh32  1  0.18275079  0.37682453  0.50000000  1.0
  Rh  Rh33  1  0.37682453  0.18275079  0.50000000  1.0
  Rh  Rh34  1  0.80592526  0.62317547  0.50000000  1.0
  Rh  Rh35  1  0.81724921  0.19407474  0.50000000  1.0

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