Hf9NbRe3Os

High-Entropy Materials HEA

MP-ID: mp-3294526 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Hf9NbRe3Os

MP-ID

mp-3294526

Elements

Sites

Density

14.6616

g/cm³

Volume

554.55

Å³

Cell a

8.6882

Cell b

8.6882

Cell c

8.4830

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

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
11.76	7.5242	2.2	(1,0,-1,0)
15.74	5.6290	3.5	(1,0,-1,1)
20.94	4.2415	6.3	(0,0,0,2)
23.65	3.7621	4.3	(2,0,-2,0)
25.91	3.4391	6.8	(2,0,-2,1)
29.43	3.0348	3.9	(2,-1,-1,2)
31.46	2.8439	5.9	(3,-1,-2,0)
31.79	2.8145	20.3	(2,0,-2,2)
33.23	2.6964	2.4	(3,-1,-2,1)
33.23	2.6964	4.7	(3,-2,-1,1)
33.87	2.6469	6.7	(1,0,-1,3)
33.87	2.6469	13.4	(1,-1,0,3)
35.80	2.5081	6.3	(3,0,-3,0)
35.80	2.5081	12.6	(3,-3,0,0)
37.39	2.4052	30.6	(3,0,-3,1)
37.39	2.4052	61.2	(3,-3,0,1)
38.10	2.3621	100.0	(3,-1,-2,2)
38.10	2.3621	20.0	(1,-3,2,2)
39.88	2.2604	72.2	(2,0,-2,3)
41.58	2.1721	10.6	(4,-2,-2,0)
41.58	2.1721	21.1	(2,2,-4,0)
42.63	2.1207	19.5	(0,0,0,4)
44.72	2.0264	5.5	(4,-1,-3,1)
44.72	2.0264	5.5	(3,-4,1,1)

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Energy Properties

Formation Energy/atom

-0.32830

eV/atom

Energy/atom

-46.13643

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-46.1364

eV/atom

Volume/atom

19.81

Å³

c/a Ratio

0.9764

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.3635

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000660

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

0.9911

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2403

J/mol·K

Ω Parameter

0.7324

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.686%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3090

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.334

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7150

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfloo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294526

Reference Citation

The crystal structure and related material properties of Hf9NbRe3Os were obtained from the Materials Project database (MP-ID: mp-3294526, 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_Hf9NbRe3Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.68821065
_cell_length_b   8.68820929
_cell_length_c   8.48296574
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999765
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf9NbRe3Os
_chemical_formula_sum   'Hf18 Nb2 Re6 Os2'
_cell_volume   554.54777936
_cell_formula_units_Z   2
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  0.19854545  0.80145455  0.44478708  1.0
  Hf  Hf1  1  0.19854545  0.39709190  0.44478708  1.0
  Hf  Hf2  1  0.60290810  0.80145455  0.44478708  1.0
  Hf  Hf3  1  0.80145455  0.19854545  0.55521292  1.0
  Hf  Hf4  1  0.80145455  0.60290810  0.55521292  1.0
  Hf  Hf5  1  0.39709190  0.19854545  0.55521292  1.0
  Hf  Hf6  1  0.80145455  0.19854545  0.94478708  1.0
  Hf  Hf7  1  0.80145455  0.60290810  0.94478708  1.0
  Hf  Hf8  1  0.39709190  0.19854545  0.94478708  1.0
  Hf  Hf9  1  0.19854545  0.80145455  0.05521292  1.0
  Hf  Hf10  1  0.19854545  0.39709190  0.05521292  1.0
  Hf  Hf11  1  0.60290810  0.80145455  0.05521292  1.0
  Hf  Hf12  1  0.54153353  0.45846647  0.25000000  1.0
  Hf  Hf13  1  0.54153353  0.08306707  0.25000000  1.0
  Hf  Hf14  1  0.91693293  0.45846647  0.25000000  1.0
  Hf  Hf15  1  0.45846647  0.54153353  0.75000000  1.0
  Hf  Hf16  1  0.45846647  0.91693293  0.75000000  1.0
  Hf  Hf17  1  0.08306707  0.54153353  0.75000000  1.0
  Nb  Nb18  1  0.00000000  0.00000000  0.50000000  1.0
  Nb  Nb19  1  0.00000000  0.00000000  0.00000000  1.0
  Re  Re20  1  0.88577503  0.11422497  0.25000000  1.0
  Re  Re21  1  0.88577503  0.77155006  0.25000000  1.0
  Re  Re22  1  0.22844994  0.11422497  0.25000000  1.0
  Re  Re23  1  0.11422497  0.88577503  0.75000000  1.0
  Re  Re24  1  0.11422497  0.22844994  0.75000000  1.0
  Re  Re25  1  0.77155006  0.88577503  0.75000000  1.0
  Os  Os26  1  0.33333300  0.66666700  0.25000000  1.0
  Os  Os27  1  0.66666700  0.33333300  0.75000000  1.0

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