Zn(CuO2)2

Elasticity Data ELA

MP-ID: mp-1047156 · Space group: I4_1/amd (#141)

Materials Project API

Basic Information

Formula

Zn(CuO2)2

MP-ID

mp-1047156

Elements

Sites

Density

5.5926

g/cm³

Volume

152.32

Å³

Cell a

6.4471

Cell b

6.4471

Cell c

6.4471

α Angle

130.28

β Angle

130.28

γ Angle

72.96

Space Group

I4_1/amd

Point Group

4/mmm

Crystal System

Tetragonal

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
18.47	4.8037	12.7	(1,0,-1)
28.97	3.0820	37.8	(2,0,-1)
30.68	2.9141	100.0	(2,1,-2)
33.05	2.7103	13.9	(1,-1,1)
34.61	2.5920	20.7	(2,2,-2)
37.44	2.4018	20.5	(2,0,-2)
38.12	2.3605	93.4	(2,-1,-1)
46.91	1.9367	29.0	(3,2,-3)
47.44	1.9165	14.2	(2,-2,0)
48.60	1.8732	8.5	(3,1,-3)
56.55	1.6275	10.9	(3,-1,-2)
57.56	1.6012	11.7	(3,0,-3)
58.60	1.5753	4.9	(3,3,-4)
60.04	1.5410	59.4	(4,0,-2)
62.42	1.4878	26.0	(3,-2,-1)
63.89	1.4571	5.1	(4,2,-4)
68.93	1.3623	6.5	(4,1,-4)
69.35	1.3551	17.9	(2,-2,2)
73.00	1.2960	7.8	(4,4,-4)
75.17	1.2639	11.5	(5,2,-4)
76.84	1.2405	2.1	(4,-2,-1)
77.72	1.2288	11.6	(4,-1,-3)
78.62	1.2170	3.8	(5,1,-4)
78.99	1.2121	1.8	(3,-3,1)

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Energy Properties

Formation Energy/atom

-1.12966

eV/atom

Energy/atom

-5.30823

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.6963

eV/atom

Volume/atom

10.88

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

0.430

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

63.223

GPa

G_VRH

33.875

GPa

Young's Modulus E

86.225

GPa

Poisson Ratio ν

0.273

Pugh Ratio K/G

1.866

Vickers Hardness Est.

4.567

GPa

Ductility

Brittle

Anisotropy

3.102

Lame λ

40.640

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

3.1020

Homogeneous Poisson ν

0.2730

Debye Temperature

405.0

Sound Velocity

2,739.7

m/s

Homogeneity

0.2730

Related Tasks

Related computation task IDs (4)

aaachpbo aaadjqiu aaaduqcc aaaekrvc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1047156

Reference Citation

The crystal structure and related material properties of Zn(CuO2)2 were obtained from the Materials Project database (MP-ID: mp-1047156, 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_Zn(CuO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44708617
_cell_length_b   6.44708617
_cell_length_c   6.44708617
_cell_angle_alpha   130.28187588
_cell_angle_beta   130.28187588
_cell_angle_gamma   72.95654034
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn(CuO2)2
_chemical_formula_sum   'Zn2 Cu4 O8'
_cell_volume   152.31785242
_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  -0.00000000  0.00000000  0.00000000  1.0
  Zn  Zn1  1  0.75000000  0.25000000  0.50000000  1.0
  Cu  Cu2  1  0.37500000  0.62500000  0.25000000  1.0
  Cu  Cu3  1  0.87500000  0.62500000  0.25000000  1.0
  Cu  Cu4  1  0.37500000  0.12500000  0.75000000  1.0
  Cu  Cu5  1  0.37500000  0.62500000  0.75000000  1.0
  O  O6  1  0.14685725  0.37438406  0.77247219  1.0
  O  O7  1  0.62561594  0.39808812  0.77247219  1.0
  O  O8  1  0.62561594  0.85314275  0.22752781  1.0
  O  O9  1  0.60314275  0.87561594  0.72752781  1.0
  O  O10  1  0.14808812  0.87561594  0.27247219  1.0
  O  O11  1  0.12438406  0.85191188  0.72752781  1.0
  O  O12  1  0.60191188  0.37438406  0.22752781  1.0
  O  O13  1  0.12438406  0.39685725  0.27247219  1.0

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