Hf18Re8RuPt

High-Entropy Materials HEA

MP-ID: mp-3294302 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Hf18Re8RuPt

MP-ID

mp-3294302

Elements

Sites

Density

15.2101

g/cm³

Volume

545.72

Å³

Cell a

8.5981

Cell b

8.5981

Cell c

8.5238

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

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 24)

2θ	d (Å)	I	hkl
11.89	7.4462	16.8	(1,0,-1,0)
20.84	4.2619	2.0	(0,0,0,2)
24.06	3.6989	2.0	(1,0,-1,2)
26.12	3.4118	2.4	(2,0,-2,1)
31.80	2.8144	8.4	(3,-1,-2,0)
31.92	2.8039	12.9	(2,0,-2,2)
33.53	2.6725	4.6	(3,-1,-2,1)
33.77	2.6546	16.6	(1,0,-1,3)
36.19	2.4821	11.7	(3,0,-3,0)
37.75	2.3831	66.7	(3,0,-3,1)
38.33	2.3485	100.0	(3,-1,-2,2)
39.91	2.2587	51.6	(2,0,-2,3)
42.03	2.1495	8.8	(2,-4,2,0)
42.03	2.1495	17.6	(4,-2,-2,0)
42.13	2.1448	1.9	(3,0,-3,2)
42.42	2.1310	16.3	(0,0,0,4)
44.21	2.0487	1.9	(1,0,-1,4)
45.17	2.0071	8.7	(4,-1,-3,1)
45.36	1.9995	1.1	(3,-1,-2,3)
47.37	1.9192	2.9	(4,-2,-2,2)
47.37	1.9192	1.5	(2,2,-4,2)
47.63	1.9093	1.3	(2,-1,-1,4)
48.71	1.8693	2.7	(3,0,-3,3)
49.27	1.8494	2.3	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

-0.44360

eV/atom

Energy/atom

-47.19084

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-47.1908

eV/atom

Volume/atom

19.49

Å³

c/a Ratio

0.9914

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1448

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000270

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.643

Element Family

5d-TM

Solute Fraction

0.357

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8800

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3162

J/mol·K

Ω Parameter

0.4959

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.022%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3304

smaller = more stable mixing

VEC

5.214

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.799

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6348

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflfy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294302

Reference Citation

The crystal structure and related material properties of Hf18Re8RuPt were obtained from the Materials Project database (MP-ID: mp-3294302, 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_Hf18Re8RuPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.59806856
_cell_length_b   8.59806886
_cell_length_c   8.52383773
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000264
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf18Re8RuPt
_chemical_formula_sum   'Hf18 Re8 Ru1 Pt1'
_cell_volume   545.71716724
_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
  Hf  Hf0  1  0.19763139  0.80236861  0.44429831  1.0
  Hf  Hf1  1  0.19763139  0.39526278  0.44429831  1.0
  Hf  Hf2  1  0.60473722  0.80236861  0.44429831  1.0
  Hf  Hf3  1  0.80657211  0.19342789  0.55409756  1.0
  Hf  Hf4  1  0.80657211  0.61314321  0.55409756  1.0
  Hf  Hf5  1  0.38685679  0.19342789  0.55409756  1.0
  Hf  Hf6  1  0.80657211  0.19342789  0.94590244  1.0
  Hf  Hf7  1  0.80657211  0.61314321  0.94590244  1.0
  Hf  Hf8  1  0.38685679  0.19342789  0.94590244  1.0
  Hf  Hf9  1  0.19763139  0.80236861  0.05570169  1.0
  Hf  Hf10  1  0.19763139  0.39526278  0.05570169  1.0
  Hf  Hf11  1  0.60473722  0.80236861  0.05570169  1.0
  Hf  Hf12  1  0.54231357  0.45768643  0.25000000  1.0
  Hf  Hf13  1  0.54231357  0.08462915  0.25000000  1.0
  Hf  Hf14  1  0.91537085  0.45768643  0.25000000  1.0
  Hf  Hf15  1  0.45799211  0.54200789  0.75000000  1.0
  Hf  Hf16  1  0.45799211  0.91598322  0.75000000  1.0
  Hf  Hf17  1  0.08401678  0.54200789  0.75000000  1.0
  Re  Re18  1  0.89009864  0.10990136  0.25000000  1.0
  Re  Re19  1  0.89009864  0.78019628  0.25000000  1.0
  Re  Re20  1  0.21980372  0.10990136  0.25000000  1.0
  Re  Re21  1  0.11076834  0.88923166  0.75000000  1.0
  Re  Re22  1  0.11076834  0.22153668  0.75000000  1.0
  Re  Re23  1  0.77846332  0.88923166  0.75000000  1.0
  Re  Re24  1  0.00000000  0.00000000  0.49954789  1.0
  Re  Re25  1  0.00000000  0.00000000  0.00045211  1.0
  Ru  Ru26  1  0.33333300  0.66666700  0.25000000  1.0
  Pt  Pt27  1  0.66666700  0.33333300  0.75000000  1.0

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