Zr9CuRe3W

High-Entropy Materials HEA

MP-ID: mp-3292355 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Zr9CuRe3W

MP-ID

mp-3292355

Elements

Sites

Density

9.5607

g/cm³

Volume

565.18

Å³

Cell a

8.7545

Cell b

8.7545

Cell c

8.5151

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
11.67	7.5816	97.2	(1,0,-1,0)
20.29	4.3773	1.9	(2,-1,-1,0)
20.86	4.2576	6.0	(0,0,0,2)
25.72	3.4631	10.2	(2,0,-2,1)
31.21	2.8656	2.9	(3,-1,-2,0)
31.21	2.8656	1.5	(1,2,-3,0)
31.60	2.8312	1.4	(2,0,-2,2)
33.72	2.6582	11.3	(1,0,-1,3)
35.52	2.5272	9.0	(3,0,-3,0)
37.11	2.4228	71.4	(3,0,-3,1)
37.84	2.3773	100.0	(3,-1,-2,2)
39.67	2.2721	42.0	(2,0,-2,3)
41.25	2.1886	17.8	(4,-2,-2,0)
41.56	2.1732	8.9	(3,0,-3,2)
42.46	2.1288	17.2	(0,0,0,4)
44.19	2.0495	8.8	(1,0,-1,4)
44.37	2.0414	14.9	(4,-1,-3,1)
46.66	1.9465	5.8	(4,-2,-2,2)
47.49	1.9144	2.1	(2,-1,-1,4)
48.21	1.8875	5.3	(3,0,-3,3)
48.21	1.8875	2.7	(0,3,-3,3)
48.27	1.8854	3.8	(4,-1,-3,2)
49.08	1.8561	2.1	(2,0,-2,4)
49.25	1.8501	2.6	(4,0,-4,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.23688

eV/atom

Energy/atom

-30.53649

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.5365

eV/atom

Volume/atom

20.18

Å³

c/a Ratio

0.9727

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0370

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000070

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

0.9911

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2403

J/mol·K

Ω Parameter

2.0478

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.878%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3357

smaller = more stable mixing

VEC

5.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.940

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7150

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfijb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292355

Reference Citation

The crystal structure and related material properties of Zr9CuRe3W were obtained from the Materials Project database (MP-ID: mp-3292355, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Zr9CuRe3W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.75450418
_cell_length_b   8.75450354
_cell_length_c   8.51511906
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000241
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr9CuRe3W
_chemical_formula_sum   'Zr18 Cu2 Re6 W2'
_cell_volume   565.17692646
_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
  Zr  Zr0  1  0.19563188  0.80436812  0.44555937  1.0
  Zr  Zr1  1  0.19563188  0.39126376  0.44555937  1.0
  Zr  Zr2  1  0.60873624  0.80436812  0.44555937  1.0
  Zr  Zr3  1  0.80436812  0.19563188  0.55444063  1.0
  Zr  Zr4  1  0.80436812  0.60873624  0.55444063  1.0
  Zr  Zr5  1  0.39126376  0.19563188  0.55444063  1.0
  Zr  Zr6  1  0.80436812  0.19563188  0.94555937  1.0
  Zr  Zr7  1  0.80436812  0.60873624  0.94555937  1.0
  Zr  Zr8  1  0.39126376  0.19563188  0.94555937  1.0
  Zr  Zr9  1  0.19563188  0.80436812  0.05444063  1.0
  Zr  Zr10  1  0.19563188  0.39126376  0.05444063  1.0
  Zr  Zr11  1  0.60873624  0.80436812  0.05444063  1.0
  Zr  Zr12  1  0.54182692  0.45817308  0.25000000  1.0
  Zr  Zr13  1  0.54182692  0.08365684  0.25000000  1.0
  Zr  Zr14  1  0.91634316  0.45817308  0.25000000  1.0
  Zr  Zr15  1  0.45817308  0.54182692  0.75000000  1.0
  Zr  Zr16  1  0.45817308  0.91634316  0.75000000  1.0
  Zr  Zr17  1  0.08365684  0.54182692  0.75000000  1.0
  Cu  Cu18  1  0.33333300  0.66666700  0.25000000  1.0
  Cu  Cu19  1  0.66666700  0.33333300  0.75000000  1.0
  Re  Re20  1  0.89111366  0.10888634  0.25000000  1.0
  Re  Re21  1  0.89111366  0.78222532  0.25000000  1.0
  Re  Re22  1  0.21777468  0.10888634  0.25000000  1.0
  Re  Re23  1  0.10888634  0.89111366  0.75000000  1.0
  Re  Re24  1  0.10888634  0.21777468  0.75000000  1.0
  Re  Re25  1  0.78222532  0.89111366  0.75000000  1.0
  W  W26  1  0.00000000  0.00000000  0.50000000  1.0
  W  W27  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link