Hf18ZnRe8Ni

高熵材料 HEA

MP-ID: mp-3293502 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Hf18ZnRe8Ni

MP-ID

mp-3293502

Elements

Sites

Density

14.8351

g/cm³

Volume

540.25

Å³

Cell a

8.5643

Cell b

8.5643

Cell c

8.5051

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
11.93	7.4169	12.2	(0,1,-1,0)
11.93	7.4169	24.4	(1,0,-1,0)
20.89	4.2526	1.1	(0,0,0,2)
26.22	3.3994	1.3	(2,0,-2,1)
31.92	2.8033	13.7	(3,-2,-1,0)
31.92	2.8033	2.7	(3,-1,-2,0)
32.02	2.7950	17.4	(2,-2,0,2)
32.02	2.7950	8.7	(2,0,-2,2)
33.66	2.6624	2.4	(3,-1,-2,1)
33.85	2.6482	32.5	(1,0,-1,3)
36.34	2.4723	23.3	(3,0,-3,0)
37.90	2.3740	34.3	(0,3,-3,1)
37.90	2.3740	68.6	(3,0,-3,1)
38.46	2.3405	100.0	(2,1,-3,2)
38.46	2.3405	50.0	(3,-1,-2,2)
40.03	2.2523	69.1	(2,0,-2,3)
42.21	2.1411	12.2	(2,-4,2,0)
42.21	2.1411	24.5	(4,-2,-2,0)
42.29	2.1374	1.7	(0,3,-3,2)
42.29	2.1374	3.4	(3,0,-3,2)
42.52	2.1263	24.9	(0,0,0,4)
44.32	2.0440	4.0	(1,0,-1,4)
45.36	1.9994	4.4	(3,-4,1,1)
45.36	1.9994	4.4	(4,-1,-3,1)

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Energy Properties

Formation Energy/atom

-0.37065

eV/atom

Energy/atom

-45.11717

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-45.1172

eV/atom

Volume/atom

19.29

Å³

c/a Ratio

0.9931

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0072

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.643

Element Family

5d-TM

Solute Fraction

0.357

Interstitial Fraction

0.000

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

0.5488

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.668%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2796

smaller = more stable mixing

VEC

5.357

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.803

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6348

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkbe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293502

Reference Citation

The crystal structure and related material properties of Hf18ZnRe8Ni were obtained from the Materials Project database (MP-ID: mp-3293502, 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_Hf18ZnRe8Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.56433919
_cell_length_b   8.56434054
_cell_length_c   8.50510922
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999860
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf18ZnRe8Ni
_chemical_formula_sum   'Hf18 Zn1 Re8 Ni1'
_cell_volume   540.25440879
_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  0.19341482  0.80658518  0.45003685  1.0
  Hf  Hf1  1  0.19341482  0.38682764  0.45003685  1.0
  Hf  Hf2  1  0.61317236  0.80658518  0.45003685  1.0
  Hf  Hf3  1  0.80140351  0.19859649  0.55579713  1.0
  Hf  Hf4  1  0.80140351  0.60280903  0.55579713  1.0
  Hf  Hf5  1  0.39719097  0.19859649  0.55579713  1.0
  Hf  Hf6  1  0.80140351  0.19859649  0.94420287  1.0
  Hf  Hf7  1  0.80140351  0.60280903  0.94420287  1.0
  Hf  Hf8  1  0.39719097  0.19859649  0.94420287  1.0
  Hf  Hf9  1  0.19341482  0.80658518  0.04996315  1.0
  Hf  Hf10  1  0.19341482  0.38682764  0.04996315  1.0
  Hf  Hf11  1  0.61317236  0.80658518  0.04996315  1.0
  Hf  Hf12  1  0.54069462  0.45930538  0.25000000  1.0
  Hf  Hf13  1  0.54069462  0.08139024  0.25000000  1.0
  Hf  Hf14  1  0.91860976  0.45930538  0.25000000  1.0
  Hf  Hf15  1  0.45955439  0.54044561  0.75000000  1.0
  Hf  Hf16  1  0.45955439  0.91910878  0.75000000  1.0
  Hf  Hf17  1  0.08089122  0.54044561  0.75000000  1.0
  Zn  Zn18  1  0.33333300  0.66666700  0.25000000  1.0
  Re  Re19  1  0.88956610  0.11043390  0.25000000  1.0
  Re  Re20  1  0.88956610  0.77913219  0.25000000  1.0
  Re  Re21  1  0.22086781  0.11043390  0.25000000  1.0
  Re  Re22  1  0.11024705  0.88975295  0.75000000  1.0
  Re  Re23  1  0.11024705  0.22049509  0.75000000  1.0
  Re  Re24  1  0.77950491  0.88975295  0.75000000  1.0
  Re  Re25  1  0.00000000  0.00000000  0.50043323  1.0
  Re  Re26  1  0.00000000  0.00000000  0.99956677  1.0
  Ni  Ni27  1  0.66666700  0.33333300  0.75000000  1.0

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