HgPPt5

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025386 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

HgPPt5

MP-ID

mp-1025386

Elements

Sites

Density

17.9162

g/cm³

Volume

111.87

Å³

Cell a

3.9390

Cell b

3.9390

Cell c

7.2098

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 23)

2θ	d (Å)	I	hkl
12.28	7.2098	4.6	(0,0,1)
24.70	3.6049	2.8	(0,0,2)
32.14	2.7853	10.7	(1,1,0)
34.52	2.5982	56.8	(1,1,1)
37.42	2.4033	30.9	(0,0,3)
40.95	2.2041	100.0	(1,1,2)
46.09	1.9695	48.2	(2,0,0)
50.13	1.8196	4.2	(1,1,3)
50.64	1.8025	4.7	(0,0,4)
52.98	1.7284	1.5	(2,0,2)
60.81	1.5233	30.8	(2,0,3)
61.25	1.5132	1.7	(1,1,4)
67.22	1.3927	15.8	(2,2,0)
70.87	1.3297	7.0	(2,0,4)
74.03	1.2805	21.7	(1,1,5)
76.47	1.2456	1.8	(3,1,0)
77.82	1.2275	11.4	(3,1,1)
79.55	1.2050	14.5	(2,2,3)
79.82	1.2016	1.9	(0,0,6)
81.81	1.1773	27.9	(3,1,2)
83.00	1.1635	2.0	(2,0,5)
88.39	1.1059	1.7	(3,1,3)
88.78	1.1020	4.1	(2,2,4)

Get direct link

Energy Properties

Formation Energy/atom

-0.24119

eV/atom

Energy/atom

-45.35668

eV/atom

Energy above Hull

0.0032

eV/atom

Uncorrected Energy

-45.3567

eV/atom

Volume/atom

15.98

Å³

c/a Ratio

1.8304

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

196.589

GPa

G_VRH

52.206

GPa

Young's Modulus E

143.882

GPa

Poisson Ratio ν

0.378

Pugh Ratio K/G

3.766

Vickers Hardness Est.

1.287

GPa

Ductility

Brittle

Anisotropy

1.548

Lame λ

161.785

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.714

Element Family

5d-TM

Solute Fraction

0.286

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7963

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6205

J/mol·K

Ω Parameter

1.9765

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.502%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0978

smaller = more stable mixing

VEC

9.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.147

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.614

Family

Interstitial Alloy

Matrix Element

Pt · 0.714

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.5480

Homogeneous Poisson ν

0.3780

Debye Temperature

227.7

Sound Velocity

1,926.6

m/s

Homogeneity

0.3780

Related Tasks

Related computation task IDs (5)

aaadmwhp aaadsnvy aaaelqek aaaeupbo aaafcbfw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025386

Reference Citation

The crystal structure and related material properties of HgPPt5 were obtained from the Materials Project database (MP-ID: mp-1025386, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_HgPPt5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93903610
_cell_length_b   3.93903610
_cell_length_c   7.20984092
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgPPt5
_chemical_formula_sum   'Hg1 P1 Pt5'
_cell_volume   111.86793063
_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  0.50000000  0.50000000  -0.00000000  1.0
  P  P1  1  -0.00000000  0.00000000  0.50000000  1.0
  Pt  Pt2  1  -0.00000000  0.50000000  0.30306858  1.0
  Pt  Pt3  1  -0.00000000  0.50000000  0.69693142  1.0
  Pt  Pt4  1  0.50000000  0.00000000  0.30306858  1.0
  Pt  Pt5  1  0.50000000  -0.00000000  0.69693142  1.0
  Pt  Pt6  1  -0.00000000  0.00000000  -0.00000000  1.0

Get direct link