Hf18ZnCoRe8

High-Entropy Materials HEA

MP-ID: mp-3294543 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Hf18ZnCoRe8

MP-ID

mp-3294543

Elements

Sites

Density

14.8722

g/cm³

Volume

538.93

Å³

Cell a

8.5548

Cell b

8.5548

Cell c

8.5032

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
11.95	7.4087	11.2	(1,0,-1,0)
11.95	7.4087	22.4	(1,-1,0,0)
20.89	4.2516	1.2	(0,0,0,2)
26.24	3.3961	1.2	(2,0,-2,1)
31.96	2.8002	16.2	(3,-1,-2,0)
32.05	2.7930	24.4	(2,0,-2,2)
33.70	2.6597	1.5	(3,-2,-1,1)
33.86	2.6473	32.4	(1,0,-1,3)
36.38	2.4696	7.6	(3,0,-3,0)
36.38	2.4696	15.1	(3,-3,0,0)
37.94	2.3716	100.0	(3,0,-3,1)
38.50	2.3386	47.6	(3,-1,-2,2)
38.50	2.3386	95.1	(3,-2,-1,2)
40.06	2.2510	66.4	(2,0,-2,3)
42.26	2.1387	34.0	(4,-2,-2,0)
42.32	2.1355	5.1	(3,0,-3,2)
42.53	2.1258	22.9	(0,0,0,4)
44.33	2.0434	3.9	(1,0,-1,4)
45.41	1.9973	2.6	(4,-1,-3,1)
45.41	1.9973	5.3	(4,-3,-1,1)
47.59	1.9106	8.0	(4,-2,-2,2)
48.92	1.8620	3.6	(3,0,-3,3)
49.43	1.8438	4.6	(2,0,-2,4)
50.43	1.8097	1.8	(4,0,-4,1)

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Energy Properties

Formation Energy/atom

-0.35800

eV/atom

Energy/atom

-45.14926

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-45.1493

eV/atom

Volume/atom

19.25

Å³

c/a Ratio

0.9940

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0014

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

0.000

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

0.5513

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.613%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2782

smaller = more stable mixing

VEC

5.321

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.660

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6348

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflpf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294543

Reference Citation

The crystal structure and related material properties of Hf18ZnCoRe8 were obtained from the Materials Project database (MP-ID: mp-3294543, 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…

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Raw CIF Data

# generated using pymatgen
data_Hf18ZnCoRe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.55482505
_cell_length_b   8.55482410
_cell_length_c   8.50321746
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999611
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf18ZnCoRe8
_chemical_formula_sum   'Hf18 Zn1 Co1 Re8'
_cell_volume   538.93470498
_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  0.19308174  0.80691826  0.44985473  1.0
  Hf  Hf1  1  0.19308174  0.38616448  0.44985473  1.0
  Hf  Hf2  1  0.61383552  0.80691826  0.44985473  1.0
  Hf  Hf3  1  0.79959784  0.20040216  0.55800434  1.0
  Hf  Hf4  1  0.79959784  0.59919468  0.55800434  1.0
  Hf  Hf5  1  0.40080532  0.20040216  0.55800434  1.0
  Hf  Hf6  1  0.79959784  0.20040216  0.94199566  1.0
  Hf  Hf7  1  0.79959784  0.59919468  0.94199566  1.0
  Hf  Hf8  1  0.40080532  0.20040216  0.94199566  1.0
  Hf  Hf9  1  0.19308174  0.80691826  0.05014527  1.0
  Hf  Hf10  1  0.19308174  0.38616448  0.05014527  1.0
  Hf  Hf11  1  0.61383552  0.80691826  0.05014527  1.0
  Hf  Hf12  1  0.54066537  0.45933463  0.25000000  1.0
  Hf  Hf13  1  0.54066537  0.08132975  0.25000000  1.0
  Hf  Hf14  1  0.91867025  0.45933463  0.25000000  1.0
  Hf  Hf15  1  0.45952857  0.54047143  0.75000000  1.0
  Hf  Hf16  1  0.45952857  0.91905714  0.75000000  1.0
  Hf  Hf17  1  0.08094286  0.54047143  0.75000000  1.0
  Zn  Zn18  1  0.33333300  0.66666700  0.25000000  1.0
  Co  Co19  1  0.66666700  0.33333300  0.75000000  1.0
  Re  Re20  1  0.88901449  0.11098551  0.25000000  1.0
  Re  Re21  1  0.88901449  0.77802999  0.25000000  1.0
  Re  Re22  1  0.22197001  0.11098551  0.25000000  1.0
  Re  Re23  1  0.11020682  0.88979318  0.75000000  1.0
  Re  Re24  1  0.11020682  0.22041164  0.75000000  1.0
  Re  Re25  1  0.77958836  0.88979318  0.75000000  1.0
  Re  Re26  1  0.00000000  0.00000000  0.49997906  1.0
  Re  Re27  1  0.00000000  0.00000000  0.00002094  1.0

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