Hf18Re8POs

High-Entropy Materials HEA

MP-ID: mp-3294338 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Hf18Re8POs

MP-ID

mp-3294338

Elements

Sites

Density

15.0879

g/cm³

Volume

541.89

Å³

Cell a

8.5444

Cell b

8.5444

Cell c

8.5708

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
10.32	8.5708	1.4	(0,0,0,1)
11.96	7.3996	21.7	(1,0,-1,0)
20.73	4.2854	1.0	(0,0,0,2)
23.26	3.8235	1.0	(2,-1,-1,1)
24.00	3.7084	1.8	(1,0,-1,2)
26.24	3.3968	2.1	(2,0,-2,1)
31.96	2.8005	15.6	(2,0,-2,2)
32.00	2.7968	9.3	(3,-1,-2,0)
33.63	2.6652	17.9	(1,0,-1,3)
33.71	2.6588	2.8	(3,-1,-2,1)
36.43	2.4666	12.9	(3,0,-3,0)
37.96	2.3703	64.1	(3,0,-3,1)
38.43	2.3421	100.0	(3,-1,-2,2)
39.87	2.2613	46.5	(2,0,-2,3)
42.17	2.1427	17.7	(0,0,0,4)
42.28	2.1377	2.4	(3,0,-3,2)
42.31	2.1361	25.0	(4,-2,-2,0)
44.00	2.0582	2.2	(1,0,-1,4)
45.44	1.9959	7.1	(4,-1,-3,1)
47.56	1.9118	5.3	(4,-2,-2,2)
48.78	1.8670	3.1	(3,0,-3,3)
49.14	1.8542	2.4	(2,0,-2,4)
54.02	1.6976	1.1	(5,-2,-3,0)
54.99	1.6699	1.7	(1,0,-1,5)

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Energy Properties

Formation Energy/atom

-0.45403

eV/atom

Energy/atom

-46.66823

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-46.6682

eV/atom

Volume/atom

19.35

Å³

c/a Ratio

1.0031

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.036

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

0.5134

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.571%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3235

smaller = more stable mixing

VEC

5.036

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.882

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6348

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflhi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294338

Reference Citation

The crystal structure and related material properties of Hf18Re8POs were obtained from the Materials Project database (MP-ID: mp-3294338, 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_Hf18Re8POs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.54436270
_cell_length_b   8.54436266
_cell_length_c   8.57080304
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000014
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf18Re8POs
_chemical_formula_sum   'Hf18 Re8 P1 Os1'
_cell_volume   541.89044759
_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  0.19673126  0.80326874  0.44678994  1.0
  Hf  Hf1  1  0.19673126  0.39346153  0.44678994  1.0
  Hf  Hf2  1  0.60653847  0.80326874  0.44678994  1.0
  Hf  Hf3  1  0.80553673  0.19446327  0.54964325  1.0
  Hf  Hf4  1  0.80553673  0.61107347  0.54964325  1.0
  Hf  Hf5  1  0.38892653  0.19446327  0.54964325  1.0
  Hf  Hf6  1  0.80553673  0.19446327  0.95035675  1.0
  Hf  Hf7  1  0.80553673  0.61107347  0.95035675  1.0
  Hf  Hf8  1  0.38892653  0.19446327  0.95035675  1.0
  Hf  Hf9  1  0.19673126  0.80326874  0.05321006  1.0
  Hf  Hf10  1  0.19673126  0.39346153  0.05321006  1.0
  Hf  Hf11  1  0.60653847  0.80326874  0.05321006  1.0
  Hf  Hf12  1  0.54095341  0.45904659  0.25000000  1.0
  Hf  Hf13  1  0.54095341  0.08190683  0.25000000  1.0
  Hf  Hf14  1  0.91809317  0.45904659  0.25000000  1.0
  Hf  Hf15  1  0.45921031  0.54078969  0.75000000  1.0
  Hf  Hf16  1  0.45921031  0.91841962  0.75000000  1.0
  Hf  Hf17  1  0.08158038  0.54078969  0.75000000  1.0
  Re  Re18  1  0.88933938  0.11066062  0.25000000  1.0
  Re  Re19  1  0.88933938  0.77867775  0.25000000  1.0
  Re  Re20  1  0.22132225  0.11066062  0.25000000  1.0
  Re  Re21  1  0.10982468  0.89017532  0.75000000  1.0
  Re  Re22  1  0.10982468  0.21965137  0.75000000  1.0
  Re  Re23  1  0.78034863  0.89017532  0.75000000  1.0
  Re  Re24  1  0.00000000  0.00000000  0.49887163  1.0
  Re  Re25  1  0.00000000  0.00000000  0.00112837  1.0
  P  P26  1  0.66666700  0.33333300  0.75000000  1.0
  Os  Os27  1  0.33333300  0.66666700  0.25000000  1.0

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