Dy3Zr(SnRh5)2

High-Entropy Materials HEA

MP-ID: mp-3292940 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Dy3Zr(SnRh5)2

MP-ID

mp-3292940

Elements

Sites

Density

11.4389

g/cm³

Volume

267.86

Å³

Cell a

5.6628

Cell b

5.6628

Cell c

8.4215

α Angle

89.99

β Angle

89.99

γ Angle

97.31

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
21.10	4.2108	1.0	(0,0,2)
23.79	3.7408	2.0	(1,1,0)
26.46	3.3690	1.0	(1,0,-2)
29.87	2.9917	1.1	(1,-1,2)
33.82	2.6504	7.5	(2,-1,0)
37.59	2.3930	2.6	(2,1,0)
38.53	2.3365	100.0	(2,0,2)
38.53	2.3363	100.0	(2,0,-2)
40.20	2.2431	3.3	(2,-1,2)
40.20	2.2430	3.3	(2,-1,-2)
42.53	2.1257	33.8	(2,-2,0)
42.96	2.1054	39.1	(0,0,4)
43.50	2.0806	2.4	(2,1,2)
43.50	2.0804	2.4	(2,1,-2)
48.68	1.8704	25.1	(2,2,0)
55.41	1.6583	1.4	(3,-2,0)
55.76	1.6486	1.9	(2,-1,4)
55.76	1.6485	1.9	(2,-1,-4)
59.95	1.5429	1.7	(3,-2,-2)
62.04	1.4959	21.7	(2,-2,4)
66.56	1.4050	1.1	(4,-1,0)
66.56	1.4050	1.1	(1,-4,0)
66.60	1.4042	8.0	(4,0,0)
66.60	1.4042	8.0	(0,4,0)

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Energy Properties

Formation Energy/atom

-0.78735

eV/atom

Energy/atom

-26.38421

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.3842

eV/atom

Volume/atom

16.74

Å³

c/a Ratio

1.4872

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0132

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.625

Element Family

4d-TM

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0408

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6535

J/mol·K

Ω Parameter

2.1522

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.145%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4370

smaller = more stable mixing

VEC

8.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.677

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7508

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjfo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292940

Reference Citation

The crystal structure and related material properties of Dy3Zr(SnRh5)2 were obtained from the Materials Project database (MP-ID: mp-3292940, 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_Dy3Zr(SnRh5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66280190
_cell_length_b   5.66280145
_cell_length_c   8.42151941
_cell_angle_alpha   89.99478993
_cell_angle_beta   89.99479133
_cell_angle_gamma   97.31102120
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy3Zr(SnRh5)2
_chemical_formula_sum   'Dy3 Zr1 Sn2 Rh10'
_cell_volume   267.86002207
_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  0.78033262  0.21966738  0.50000000  1.0
  Dy  Dy1  1  0.22043629  0.77956371  1.00000000  1.0
  Dy  Dy2  1  0.22000156  0.77999844  0.50000000  1.0
  Zr  Zr3  1  0.78423298  0.21576702  0.00000000  1.0
  Sn  Sn4  1  0.50234955  0.50021177  0.75094533  1.0
  Sn  Sn5  1  0.49978823  0.49765045  0.24905467  1.0
  Rh  Rh6  1  0.72537410  0.72656251  0.00057719  1.0
  Rh  Rh7  1  0.72507011  0.72630447  0.49927899  1.0
  Rh  Rh8  1  0.27343749  0.27462590  0.99942281  1.0
  Rh  Rh9  1  0.27369553  0.27492989  0.50072101  1.0
  Rh  Rh10  1  0.50412308  0.00486080  0.75565292  1.0
  Rh  Rh11  1  0.50426797  0.00404617  0.24437122  1.0
  Rh  Rh12  1  0.99819965  0.00240119  0.24448457  1.0
  Rh  Rh13  1  0.99759881  0.00180035  0.75551543  1.0
  Rh  Rh14  1  0.99595383  0.49573203  0.75562878  1.0
  Rh  Rh15  1  0.99513920  0.49587692  0.24434708  1.0

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