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Zr2ZnCu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1095940 · Space group: Immm (#71)

Basic Information

Formula
Zr2ZnCu
MP-ID
mp-1095940
Elements
3
Sites
4
Density
0.5405
g/cm³
Volume
956.63
ų
Cell a
11.1300
Å
Cell b
11.1300
Å
Cell c
11.1300
Å
α Angle
123.11
°
β Angle
119.09
°
γ Angle
88.14
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
9.59 9.2191 100.0 (0,1,-1)
11.06 7.9967 36.9 (1,1,-1)
15.71 5.6410 17.1 (1,-1,1)
18.41 4.8201 23.8 (1,2,-2)
19.26 4.6095 21.4 (0,2,-2)
22.23 3.9984 7.6 (2,2,-2)
24.31 3.6608 12.1 (1,-2,2)
27.34 3.2620 9.0 (1,3,-3)
29.02 3.0774 7.7 (2,3,-3)
29.06 3.0730 7.7 (0,3,-3)
31.72 2.8205 3.0 (2,-2,2)
33.62 2.6656 2.6 (3,3,-3)
33.70 2.6599 5.2 (1,-3,3)
33.81 2.6509 2.5 (2,-2,-2)
35.23 2.5476 8.8 (3,-2,-2)
35.68 2.5162 4.3 (3,-1,-3)
36.89 2.4365 4.0 (1,4,-4)
37.31 2.4101 3.9 (2,4,-4)
37.49 2.3992 3.7 (3,-3,-1)
38.77 2.3228 6.7 (4,-1,-3)
39.08 2.3048 3.4 (0,4,-4)
39.20 2.2980 6.5 (4,-2,-2)
40.27 2.2393 3.1 (3,4,-4)
40.37 2.2343 3.1 (2,-3,3)
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Energy Properties

Formation Energy/atom
2.98301
eV/atom
Energy/atom
-2.63057
eV/atom
Energy above Hull
3.2016
eV/atom
Uncorrected Energy
-2.6306
eV/atom
Volume/atom
239.16
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
6.0036
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.006280
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.500
Element Family
4d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.4543
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.072%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2394
smaller = more stable mixing
VEC
7.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-30.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.474
Family
Zr-based Alloy
Matrix Element
Zr · 0.500

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1095940
Reference Citation

The crystal structure and related material properties of Zr2ZnCu were obtained from the Materials Project database (MP-ID: mp-1095940, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Zr2ZnCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.12998192
_cell_length_b   11.12998192
_cell_length_c   11.12998192
_cell_angle_alpha   123.10587397
_cell_angle_beta   119.09427767
_cell_angle_gamma   88.14123079
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ZnCu
_chemical_formula_sum   'Zr2 Zn1 Cu1'
_cell_volume   956.63158024
_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  0.00000000  0.24052900  0.24052900  1.0
  Zr  Zr1  1  0.00000000  0.75947100  0.75947100  1.0
  Zn  Zn2  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu3  1  0.00000000  0.00000000  0.00000000  1.0
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