Zr18CoRe8Ni

高熵材料 HEA

MP-ID: mp-3295280 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Zr18CoRe8Ni

MP-ID

mp-3295280

Elements

Sites

Density

9.7524

g/cm³

Volume

553.26

Å³

Cell a

8.6387

Cell b

8.6387

Cell c

8.5606

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
11.83	7.4813	95.9	(1,0,-1,0)
20.56	4.3194	2.6	(2,-1,-1,0)
20.75	4.2803	6.8	(0,0,0,2)
25.99	3.4277	8.8	(2,0,-2,1)
31.64	2.8277	3.6	(3,-1,-2,0)
31.64	2.8277	1.8	(2,-3,1,0)
31.77	2.8166	1.2	(2,0,-2,2)
33.61	2.6662	13.5	(1,0,-1,3)
36.01	2.4938	3.1	(3,0,-3,0)
36.01	2.4938	6.3	(3,-3,0,0)
37.57	2.3943	49.5	(3,0,-3,1)
37.57	2.3943	24.8	(3,-3,0,1)
38.14	2.3593	100.0	(3,-1,-2,2)
39.73	2.2688	42.6	(2,0,-2,3)
41.83	2.1597	15.2	(4,-2,-2,0)
41.93	2.1547	3.2	(3,0,-3,2)
41.93	2.1547	6.4	(3,-3,0,2)
42.23	2.1401	16.3	(0,0,0,4)
44.01	2.0576	9.6	(1,0,-1,4)
44.95	2.0166	9.4	(4,-1,-3,1)
44.95	2.0166	4.7	(3,-4,1,1)
47.13	1.9281	3.5	(4,-2,-2,2)
47.13	1.9281	1.7	(2,-4,2,2)
47.41	1.9177	2.5	(2,-1,-1,4)

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Energy Properties

Formation Energy/atom

-0.30836

eV/atom

Energy/atom

-30.80826

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.8083

eV/atom

Volume/atom

19.76

Å³

c/a Ratio

0.9910

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0059

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.643

Element Family

4d-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

0.9842

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.337%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2727

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.443

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6348

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmro

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295280

Reference Citation

The crystal structure and related material properties of Zr18CoRe8Ni were obtained from the Materials Project database (MP-ID: mp-3295280, 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_Zr18CoRe8Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.63871236
_cell_length_b   8.63871102
_cell_length_c   8.56057762
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999376
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr18CoRe8Ni
_chemical_formula_sum   'Zr18 Co1 Re8 Ni1'
_cell_volume   553.26307781
_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
  Zr  Zr0  1  0.19713606  0.80286394  0.44232053  1.0
  Zr  Zr1  1  0.19713606  0.39427413  0.44232053  1.0
  Zr  Zr2  1  0.60572587  0.80286394  0.44232053  1.0
  Zr  Zr3  1  0.80074996  0.19925004  0.55927059  1.0
  Zr  Zr4  1  0.80074996  0.60149892  0.55927059  1.0
  Zr  Zr5  1  0.39850108  0.19925004  0.55927059  1.0
  Zr  Zr6  1  0.80074996  0.19925004  0.94072941  1.0
  Zr  Zr7  1  0.80074996  0.60149892  0.94072941  1.0
  Zr  Zr8  1  0.39850108  0.19925004  0.94072941  1.0
  Zr  Zr9  1  0.19713606  0.80286394  0.05767947  1.0
  Zr  Zr10  1  0.19713606  0.39427413  0.05767947  1.0
  Zr  Zr11  1  0.60572587  0.80286394  0.05767947  1.0
  Zr  Zr12  1  0.54252294  0.45747706  0.25000000  1.0
  Zr  Zr13  1  0.54252294  0.08504488  0.25000000  1.0
  Zr  Zr14  1  0.91495512  0.45747706  0.25000000  1.0
  Zr  Zr15  1  0.45769378  0.54230622  0.75000000  1.0
  Zr  Zr16  1  0.45769378  0.91538655  0.75000000  1.0
  Zr  Zr17  1  0.08461345  0.54230622  0.75000000  1.0
  Co  Co18  1  0.66666700  0.33333300  0.75000000  1.0
  Re  Re19  1  0.89159484  0.10840516  0.25000000  1.0
  Re  Re20  1  0.89159484  0.78319167  0.25000000  1.0
  Re  Re21  1  0.21680833  0.10840516  0.25000000  1.0
  Re  Re22  1  0.10805998  0.89194002  0.75000000  1.0
  Re  Re23  1  0.10805998  0.21611895  0.75000000  1.0
  Re  Re24  1  0.78388105  0.89194002  0.75000000  1.0
  Re  Re25  1  0.00000000  0.00000000  0.50010603  1.0
  Re  Re26  1  0.00000000  0.00000000  0.99989397  1.0
  Ni  Ni27  1  0.33333300  0.66666700  0.25000000  1.0

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