Dy19Y(ReHg3)2

High-Entropy Materials HEA

MP-ID: mp-3292763 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Dy19Y(ReHg3)2

MP-ID

mp-3292763

Elements

Sites

Density

10.3325

g/cm³

Volume

763.76

Å³

Cell a

9.5204

Cell b

9.5204

Cell c

9.7300

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

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
10.73	8.2449	1.4	(1,-1,0,0)
10.73	8.2449	1.4	(1,0,-1,0)
10.73	8.2449	1.4	(0,1,-1,0)
14.08	6.2903	7.3	(1,0,-1,1)
14.08	6.2903	5.9	(1,-1,0,-1)
14.08	6.2903	1.5	(1,0,-1,-1)
14.08	6.2903	7.3	(0,1,-1,1)
18.24	4.8650	29.0	(0,0,0,2)
21.56	4.1225	2.3	(2,-2,0,0)
21.56	4.1225	2.3	(2,0,-2,0)
21.56	4.1224	2.3	(0,2,-2,0)
23.44	3.7958	10.3	(2,-2,0,1)
23.44	3.7958	6.6	(2,0,-2,1)
23.44	3.7958	6.6	(2,-2,0,-1)
23.44	3.7958	10.3	(2,0,-2,-1)
23.44	3.7958	16.9	(0,2,-2,1)
28.38	3.1452	9.6	(2,0,-2,2)
28.38	3.1451	9.6	(2,0,-2,-2)
28.38	3.1451	9.6	(0,2,-2,2)
28.65	3.1163	7.2	(3,-1,-2,0)
28.65	3.1163	3.6	(2,-3,1,0)
28.65	3.1163	3.6	(2,1,-3,0)
28.65	3.1163	3.6	(1,-3,2,0)
28.65	3.1163	3.6	(1,2,-3,0)

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Energy Properties

Formation Energy/atom

-0.31389

eV/atom

Energy/atom

-37.06375

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.0638

eV/atom

Volume/atom

27.28

Å³

c/a Ratio

1.0220

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.4506

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003210

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.679

Element Family

Lanthanide

Solute Fraction

0.321

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9007

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4887

J/mol·K

Ω Parameter

11.7297

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.758%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3419

smaller = more stable mixing

VEC

9.964

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.959

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6497

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiyt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292763

Reference Citation

The crystal structure and related material properties of Dy19Y(ReHg3)2 were obtained from the Materials Project database (MP-ID: mp-3292763, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Dy19Y(ReHg3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.52043193
_cell_length_b   9.52037313
_cell_length_c   9.73004118
_cell_angle_alpha   90.00008885
_cell_angle_beta   89.99983351
_cell_angle_gamma   120.00022881
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy19Y(ReHg3)2
_chemical_formula_sum   'Dy19 Y1 Re2 Hg6'
_cell_volume   763.75651972
_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  0.00000000  0.00000000  0.50000000  1.0
  Dy  Dy1  1  0.20984787  0.79014916  0.44194692  1.0
  Dy  Dy2  1  0.20985076  0.41969001  0.44193938  1.0
  Dy  Dy3  1  0.58031168  0.79014955  0.44193749  1.0
  Dy  Dy4  1  0.79015213  0.20985084  0.55805308  1.0
  Dy  Dy5  1  0.79014924  0.58030999  0.55806062  1.0
  Dy  Dy6  1  0.41968832  0.20985045  0.55806251  1.0
  Dy  Dy7  1  0.78996521  0.21003670  0.94179671  1.0
  Dy  Dy8  1  0.78995951  0.57993084  0.94179565  1.0
  Dy  Dy9  1  0.42007311  0.21004273  0.94179944  1.0
  Dy  Dy10  1  0.21003479  0.78996330  0.05820329  1.0
  Dy  Dy11  1  0.21004049  0.42006916  0.05820435  1.0
  Dy  Dy12  1  0.57992689  0.78995727  0.05820056  1.0
  Dy  Dy13  1  0.53824417  0.46175687  0.25013495  1.0
  Dy  Dy14  1  0.53824058  0.07648888  0.25013548  1.0
  Dy  Dy15  1  0.92351008  0.46175904  0.25013297  1.0
  Dy  Dy16  1  0.46175583  0.53824313  0.74986505  1.0
  Dy  Dy17  1  0.46175942  0.92351112  0.74986452  1.0
  Dy  Dy18  1  0.07648992  0.53824096  0.74986703  1.0
  Y  Y19  1  0.00000000  0.00000000  0.00000000  1.0
  Re  Re20  1  0.33333564  0.66666918  0.25015636  1.0
  Re  Re21  1  0.66666436  0.33333082  0.74984364  1.0
  Hg  Hg22  1  0.88169713  0.11830606  0.25046813  1.0
  Hg  Hg23  1  0.88168406  0.76338876  0.25047154  1.0
  Hg  Hg24  1  0.23660866  0.11831681  0.25047198  1.0
  Hg  Hg25  1  0.11830287  0.88169394  0.74953187  1.0
  Hg  Hg26  1  0.11831594  0.23661124  0.74952846  1.0
  Hg  Hg27  1  0.76339134  0.88168319  0.74952802  1.0

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