Pm2ZnHg

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-982387 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Pm2ZnHg

MP-ID

mp-982387

Elements

Sites

Density

8.9277

g/cm³

Volume

103.42

Å³

Cell a

5.2687

Cell b

5.2687

Cell c

5.2687

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 10)

2θ	d (Å)	I	hkl
20.65	4.3018	11.4	(1,1,1)
34.03	2.6343	100.0	(2,1,1)
40.14	2.2466	6.7	(2,2,1)
48.90	1.8628	18.1	(2,2,0)
53.62	1.7094	3.0	(3,2,2)
60.91	1.5209	37.3	(3,3,2)
65.04	1.4340	2.3	(3,2,0)
71.65	1.3172	11.5	(4,2,2)
75.48	1.2595	2.4	(4,3,2)
81.74	1.1781	16.3	(3,2,-1)

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Energy Properties

Formation Energy/atom

-0.44018

eV/atom

Energy/atom

-29.78008

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.7801

eV/atom

Volume/atom

25.85

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7233

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.006990

μB/Å³

Elastic Properties

K_VRH

56.196

GPa

G_VRH

20.800

GPa

Young's Modulus E

55.547

GPa

Poisson Ratio ν

0.335

Pugh Ratio K/G

2.702

Vickers Hardness Est.

0.690

GPa

Ductility

Brittle

Anisotropy

0.700

Lame λ

42.329

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pm · 0.500

Element Family

Lanthanide

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

2.4897

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.486%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3689

smaller = more stable mixing

VEC

8.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.188

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Pm-rich Multi-Component

Matrix Element

Pm · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.7000

Homogeneous Poisson ν

0.3350

Debye Temperature

220.4

Sound Velocity

1,712.7

m/s

Homogeneity

0.3350

Related Tasks

Related computation task IDs (5)

aaadnxuu aaadupss aaaegzjn aaaetfxq aaafjdeo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-982387

Reference Citation

The crystal structure and related material properties of Pm2ZnHg were obtained from the Materials Project database (MP-ID: mp-982387, 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_Pm2ZnHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26865534
_cell_length_b   5.26865534
_cell_length_c   5.26865534
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pm2ZnHg
_chemical_formula_sum   'Pm2 Zn1 Hg1'
_cell_volume   103.41519860
_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  0.00000000  -0.00000000  -0.00000000  1.0
  Pm  Pm1  1  0.50000000  0.50000000  0.50000000  1.0
  Zn  Zn2  1  0.75000100  0.75000100  0.75000100  1.0
  Hg  Hg3  1  0.25000000  0.25000000  0.25000000  1.0

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