PmSmHg2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-983063 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

PmSmHg2

MP-ID

mp-983063

Elements

Sites

Density

10.6939

g/cm³

Volume

108.16

Å³

Cell a

5.3480

Cell b

5.3480

Cell c

5.3480

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 8)

2θ	d (Å)	I	hkl
23.53	3.7816	2.5	(1,1,0)
33.51	2.6740	100.0	(2,1,1)
48.12	1.8908	18.3	(2,2,0)
54.24	1.6912	1.2	(3,2,1)
59.91	1.5438	38.3	(3,3,2)
70.42	1.3370	11.9	(4,2,2)
80.28	1.1959	16.9	(4,3,1)
89.85	1.0917	4.5	(4,0,0)

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Energy Properties

Formation Energy/atom

-0.56261

eV/atom

Energy/atom

-40.06490

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.0649

eV/atom

Volume/atom

27.04

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3777

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.003490

μB/Å³

Elastic Properties

K_VRH

58.175

GPa

G_VRH

17.810

GPa

Young's Modulus E

48.482

GPa

Poisson Ratio ν

0.361

Pugh Ratio K/G

3.266

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.711

Lame λ

46.302

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

10.119%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4252

smaller = more stable mixing

VEC

8.750

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

0.7110

Homogeneous Poisson ν

0.3610

Debye Temperature

173.2

Sound Velocity

1,453.1

m/s

Homogeneity

0.3610

Related Tasks

Related computation task IDs (5)

aaadmfhc aaadwdxz aaaeilsz aaaesnco aaafxavs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-983063

Reference Citation

The crystal structure and related material properties of PmSmHg2 were obtained from the Materials Project database (MP-ID: mp-983063, 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_PmSmHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34799200
_cell_length_b   5.34799200
_cell_length_c   5.34799200
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PmSmHg2
_chemical_formula_sum   'Pm1 Sm1 Hg2'
_cell_volume   108.15765169
_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  0.25000000  0.25000000  0.25000000  1.0
  Sm  Sm1  1  0.75000000  0.75000000  0.75000000  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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