Zn11CoCu2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292977 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Zn11CoCu2

MP-ID

mp-3292977

Elements

Sites

Density

8.0364

g/cm³

Volume

187.11

Å³

Cell a

6.4652

Cell b

6.4652

Cell c

4.8948

α Angle

80.35

β Angle

80.35

γ Angle

69.08

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

Packing Fraction

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
14.77	5.9974	2.2	(1,0,0)
22.35	3.9779	1.8	(0,1,1)
22.35	3.9779	1.8	(1,0,1)
25.11	3.5469	2.7	(1,0,-1)
30.71	2.9115	2.7	(1,-1,1)
33.34	2.6874	10.6	(2,0,1)
35.70	2.5151	11.5	(2,2,1)
36.99	2.4301	15.1	(2,1,-1)
37.18	2.4180	18.1	(2,0,-1)
37.54	2.3962	8.1	(0,0,2)
37.81	2.3792	7.0	(2,-1,0)
38.00	2.3678	10.3	(1,1,2)
41.59	2.1716	7.5	(1,-2,-1)
41.59	2.1716	7.5	(2,-1,1)
42.22	2.1405	7.6	(1,0,-2)
42.55	2.1245	8.7	(3,1,0)
42.72	2.1164	42.6	(2,2,-1)
43.06	2.1005	36.8	(1,2,2)
43.06	2.1005	36.8	(2,1,2)
43.23	2.0927	100.0	(2,-1,-1)
43.65	2.0738	82.4	(3,1,1)
44.72	2.0264	34.1	(1,1,-2)
45.20	2.0061	47.3	(3,2,0)
45.21	2.0057	49.1	(1,-1,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.08088

eV/atom

Energy/atom

-9.57692

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.5769

eV/atom

Volume/atom

13.36

Å³

c/a Ratio

0.7571

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0091

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.786

Element Family

3d-TM

Solute Fraction

0.214

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6560

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.4538

J/mol·K

Ω Parameter

1.5485

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.223%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0999

smaller = more stable mixing

VEC

11.643

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.045

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5971

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.842

Family

Zn-based Alloy

Matrix Element

Zn · 0.786

Related Tasks

Related computation task IDs (1)

aaahfjgz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292977

Reference Citation

The crystal structure and related material properties of Zn11CoCu2 were obtained from the Materials Project database (MP-ID: mp-3292977, 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_Zn11CoCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46516160
_cell_length_b   6.46516202
_cell_length_c   4.89482727
_cell_angle_alpha   80.34806068
_cell_angle_beta   80.34806192
_cell_angle_gamma   69.07763998
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn11CoCu2
_chemical_formula_sum   'Zn11 Co1 Cu2'
_cell_volume   187.10518718
_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
  Zn  Zn0  1  0.00000000  0.00000000  0.00000000  1.0
  Zn  Zn1  1  0.77794345  0.77794345  0.36487124  1.0
  Zn  Zn2  1  0.22205655  0.22205655  0.63512876  1.0
  Zn  Zn3  1  0.23277308  0.62591418  0.31083547  1.0
  Zn  Zn4  1  0.37408582  0.76722692  0.68916453  1.0
  Zn  Zn5  1  0.76722692  0.37408582  0.68916453  1.0
  Zn  Zn6  1  0.62591418  0.23277308  0.31083547  1.0
  Zn  Zn7  1  0.00267520  0.64336395  0.79924389  1.0
  Zn  Zn8  1  0.35663605  0.99732480  0.20075611  1.0
  Zn  Zn9  1  0.99732480  0.35663605  0.20075611  1.0
  Zn  Zn10  1  0.64336395  0.00267520  0.79924389  1.0
  Co  Co11  1  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu12  1  0.38313312  0.38313312  0.93653418  1.0
  Cu  Cu13  1  0.61686688  0.61686688  0.06346582  1.0

Get direct link