PmDyHg2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-983427 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

PmDyHg2

MP-ID

mp-983427

Elements

Sites

Density

11.1963

g/cm³

Volume

105.11

Å³

Cell a

5.2972

Cell b

5.2972

Cell c

5.2972

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 6)

2θ	d (Å)	I	hkl
23.75	3.7457	2.0	(1,1,0)
33.84	2.6486	100.0	(2,1,1)
48.61	1.8729	18.3	(2,2,0)
60.55	1.5292	38.1	(3,3,2)
71.20	1.3243	11.9	(4,2,2)
81.21	1.1845	16.9	(4,3,1)

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Energy Properties

Formation Energy/atom

-0.57149

eV/atom

Energy/atom

-40.63599

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.6360

eV/atom

Volume/atom

26.28

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0016

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

60.869

GPa

G_VRH

17.988

GPa

Young's Modulus E

49.125

GPa

Poisson Ratio ν

0.365

Pugh Ratio K/G

3.384

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

1.017

Lame λ

48.877

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hg · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.018%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4137

smaller = more stable mixing

VEC

9.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.429

Family

Hg-rich Multi-Component

Matrix Element

Hg · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.0170

Homogeneous Poisson ν

0.3650

Debye Temperature

172.8

Sound Velocity

1,428.1

m/s

Homogeneity

0.3650

Related Tasks

Related computation task IDs (5)

aaadnxub aaadwfjb aaaeheio aaaevlgy aaafsmod

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-983427

Reference Citation

The crystal structure and related material properties of PmDyHg2 were obtained from the Materials Project database (MP-ID: mp-983427, 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_PmDyHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29721076
_cell_length_b   5.29721076
_cell_length_c   5.29721076
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PmDyHg2
_chemical_formula_sum   'Pm1 Dy1 Hg2'
_cell_volume   105.10581881
_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
  Pm  Pm0  1  0.75000000  0.75000000  0.75000000  1.0
  Dy  Dy1  1  0.25000000  0.25000000  0.25000000  1.0
  Hg  Hg2  1  -0.00000000  -0.00000000  0.00000000  1.0
  Hg  Hg3  1  0.50000000  0.50000000  0.50000000  1.0

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