Dy12Ni4HgRu

High-Entropy Materials HEA

MP-ID: mp-3292486 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Dy12Ni4HgRu

MP-ID

mp-3292486

Elements

Sites

Density

9.5964

g/cm³

Volume

430.24

Å³

Cell a

8.2388

Cell b

8.2389

Cell c

8.2388

α Angle

110.99

β Angle

109.17

γ Angle

108.27

Space Group

Immm

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
13.26	6.6750	1.0	(0,0,1)
18.38	4.8269	1.2	(1,1,-1)
18.58	4.7745	3.5	(1,-1,1)
19.02	4.6672	1.7	(1,-1,-1)
22.86	3.8903	1.8	(1,0,1)
22.86	3.8903	1.8	(2,-1,0)
26.57	3.3553	8.6	(0,2,0)
26.57	3.3552	8.5	(2,0,-2)
26.71	3.3375	2.8	(0,0,2)
29.29	3.0494	18.7	(2,1,-1)
29.36	3.0423	10.7	(1,2,-1)
29.36	3.0422	10.7	(2,1,-2)
29.55	3.0229	54.1	(2,-1,1)
29.65	3.0127	4.8	(1,-1,2)
29.65	3.0127	4.8	(2,-2,1)
30.18	2.9615	1.1	(1,-2,-1)
30.18	2.9615	1.1	(2,-1,-2)
30.21	2.9584	68.8	(1,-1,-2)
32.62	2.7452	100.0	(1,1,1)
32.62	2.7452	100.0	(3,-1,-1)
35.11	2.5557	31.6	(2,0,1)
35.11	2.5557	31.6	(1,-3,2)
35.11	2.5557	63.2	(0,2,-3)
35.15	2.5529	53.8	(1,2,0)

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Energy Properties

Formation Energy/atom

-0.36429

eV/atom

Energy/atom

-28.50323

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.5032

eV/atom

Volume/atom

23.90

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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 · 0.667

Element Family

Lanthanide

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9257

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6963

J/mol·K

Ω Parameter

17.5204

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.689%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3604

smaller = more stable mixing

VEC

10.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.730

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6678

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfioc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292486

Reference Citation

The crystal structure and related material properties of Dy12Ni4HgRu were obtained from the Materials Project database (MP-ID: mp-3292486, 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_Dy12Ni4HgRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.23875460
_cell_length_b   8.23885117
_cell_length_c   8.23875490
_cell_angle_alpha   110.98784441
_cell_angle_beta   109.16676150
_cell_angle_gamma   108.27049123
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy12Ni4HgRu
_chemical_formula_sum   'Dy12 Ni4 Hg1 Ru1'
_cell_volume   430.24482298
_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  0.03223304  0.72128683  0.31095739  1.0
  Dy  Dy1  1  0.96776696  0.27871317  0.68904261  1.0
  Dy  Dy2  1  0.58967156  0.27871317  0.31094621  1.0
  Dy  Dy3  1  0.41032844  0.72128683  0.68905379  1.0
  Dy  Dy4  1  0.67603971  0.87141667  0.19537596  1.0
  Dy  Dy5  1  0.32396266  0.51935117  0.19538851  1.0
  Dy  Dy6  1  0.32396129  0.12858333  0.80462404  1.0
  Dy  Dy7  1  0.67603834  0.48064883  0.80461149  1.0
  Dy  Dy8  1  0.17943708  0.21631554  0.39574294  1.0
  Dy  Dy9  1  0.82057160  0.21631554  0.03687646  1.0
  Dy  Dy10  1  0.17942840  0.78368446  0.96312354  1.0
  Dy  Dy11  1  0.82056292  0.78368446  0.60425706  1.0
  Ni  Ni12  1  0.64060146  0.50000000  0.14060146  1.0
  Ni  Ni13  1  0.35939854  0.50000000  0.85939854  1.0
  Ni  Ni14  1  0.88126920  0.88126566  0.99999546  1.0
  Ni  Ni15  1  0.11873080  0.11873434  0.00000454  1.0
  Hg  Hg16  1  0.50000000  0.00000000  0.50000000  1.0
  Ru  Ru17  1  0.00000000  0.50000000  0.50000000  1.0

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