Zn3Cu

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-972042 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Zn3Cu

MP-ID

mp-972042

Elements

Sites

Density

8.1671

g/cm³

Volume

105.63

Å³

Cell a

5.3768

Cell b

5.3769

Cell c

4.2190

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 20)

2θ	d (Å)	I	hkl
38.67	2.3283	12.5	(0,2,-2,0)
38.67	2.3282	25.1	(2,0,-2,0)
42.87	2.1095	37.2	(0,0,0,2)
44.44	2.0385	50.0	(0,2,-2,1)
44.44	2.0385	100.0	(2,0,-2,1)
59.09	1.5633	3.4	(0,2,-2,2)
59.09	1.5633	3.4	(0,2,-2,-2)
59.09	1.5633	6.8	(2,0,-2,2)
59.09	1.5633	6.8	(2,0,-2,-2)
69.99	1.3442	15.6	(2,2,-4,0)
69.99	1.3442	7.8	(4,-2,-2,0)
79.64	1.2038	4.0	(0,2,-2,3)
79.64	1.2038	4.0	(0,2,-2,-3)
79.65	1.2038	16.0	(2,0,-2,3)
82.94	1.1642	1.2	(0,4,-4,0)
82.94	1.1641	2.4	(4,0,-4,0)
85.69	1.1336	17.6	(2,2,-4,2)
85.70	1.1336	8.8	(4,-2,-2,2)
86.78	1.1222	6.4	(0,4,-4,1)
86.78	1.1222	12.8	(4,0,-4,1)

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Energy Properties

Formation Energy/atom

-0.08088

eV/atom

Energy/atom

-2.05049

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.4663

eV/atom

Volume/atom

13.20

Å³

c/a Ratio

0.7847

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

92.401

GPa

G_VRH

63.909

GPa

Young's Modulus E

155.806

GPa

Poisson Ratio ν

0.219

Pugh Ratio K/G

1.446

Vickers Hardness Est.

11.789

GPa

Ductility

Ductile

Anisotropy

0.156

Lame λ

49.795

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.931

Family

Zn-based Alloy

Matrix Element

Zn · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1560

Homogeneous Poisson ν

0.2190

Debye Temperature

389.7

Sound Velocity

3,094.6

m/s

Homogeneity

0.2190

Related Tasks

Related computation task IDs (5)

aaadohhw aaadvrxw aaaeijll aaaeqckf aaafbdcl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-972042

Reference Citation

The crystal structure and related material properties of Zn3Cu were obtained from the Materials Project database (MP-ID: mp-972042, 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_Zn3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37678012
_cell_length_b   5.37692684
_cell_length_c   4.21903580
_cell_angle_alpha   89.99999515
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99909737
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn3Cu
_chemical_formula_sum   'Zn6 Cu2'
_cell_volume   105.63411453
_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
  Zn  Zn0  1  0.16973091  0.33945947  0.24999962  1.0
  Zn  Zn1  1  0.66054011  0.83026849  0.24999960  1.0
  Zn  Zn2  1  0.16973044  0.83026891  0.24999962  1.0
  Zn  Zn3  1  0.83027144  0.66053953  0.74999938  1.0
  Zn  Zn4  1  0.33946153  0.16973009  0.74999938  1.0
  Zn  Zn5  1  0.83027061  0.16973051  0.74999940  1.0
  Cu  Cu6  1  0.33333063  0.66666730  0.74999932  1.0
  Cu  Cu7  1  0.66666333  0.33333170  0.24999968  1.0

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