HgPRh

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631301 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

HgPRh

MP-ID

mp-631301

Elements

Sites

Density

9.1285

g/cm³

Volume

60.84

Å³

Cell a

4.4148

Cell b

4.4148

Cell c

4.4148

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

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 11)

2θ	d (Å)	I	hkl
24.70	3.6046	99.5	(1,1,1)
28.59	3.1217	4.3	(1,1,0)
40.88	2.2074	100.0	(2,1,1)
48.35	1.8825	50.8	(2,2,1)
50.65	1.8023	1.5	(2,2,2)
59.20	1.5609	16.8	(2,2,0)
65.13	1.4323	21.0	(3,2,2)
67.04	1.3961	2.1	(3,2,1)
74.45	1.2744	34.4	(3,3,2)
79.82	1.2016	16.1	(3,3,3)
88.61	1.1037	11.6	(4,2,2)

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Energy Properties

Formation Energy/atom

0.74962

eV/atom

Energy/atom

-26.75242

eV/atom

Energy above Hull

1.2670

eV/atom

Uncorrected Energy

-3.5552

eV/atom

Volume/atom

20.28

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0029

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hg · 0.333

Element Family

5d-TM

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

1.1390

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.774%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1167

smaller = more stable mixing

VEC

8.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.454

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.230

Family

Hg-rich Multi-Component

Matrix Element

Hg · 0.333

Related Tasks

Related computation task IDs (5)

aaadntjv aaadwnum aaadxxmj aaaetqfu aaafsjjy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631301

Reference Citation

The crystal structure and related material properties of HgPRh were obtained from the Materials Project database (MP-ID: mp-631301, 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_HgPRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41476745
_cell_length_b   4.41476745
_cell_length_c   4.41476745
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgPRh
_chemical_formula_sum   'Hg1 P1 Rh1'
_cell_volume   60.84270263
_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
  Hg  Hg0  1  0.75000000  0.75000000  0.75000000  1.0
  P  P1  1  0.00000000  0.00000000  0.00000000  1.0
  Rh  Rh2  1  0.50000000  0.50000000  0.50000000  1.0

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