Mg(CuO2)2

Elasticity Data ELA

MP-ID: mp-1047145 · Space group: I4_1/amd (#141)

Materials Project API

Basic Information

Formula

Mg(CuO2)2

MP-ID

mp-1047145

Elements

Sites

Density

4.5611

g/cm³

Volume

156.83

Å³

Cell a

6.5750

Cell b

6.5750

Cell c

6.5750

α Angle

131.34

β Angle

131.34

γ Angle

71.27

Space Group

I4_1/amd

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
18.36	4.8321	100.0	(1,0,-1)
28.67	3.1134	7.2	(2,0,-1)
30.02	2.9766	87.7	(2,1,-2)
33.07	2.7087	2.8	(1,-1,1)
33.54	2.6719	59.2	(2,2,-2)
37.21	2.4161	30.4	(2,0,-2)
38.09	2.3628	69.0	(2,-1,-1)
45.26	2.0034	14.1	(3,0,-2)
45.63	1.9884	23.9	(3,2,-3)
47.47	1.9154	38.5	(2,-2,0)
47.82	1.9022	1.5	(3,1,-3)
51.31	1.7806	2.9	(2,-1,-2)
56.40	1.6314	2.1	(3,-1,-2)
57.02	1.6152	1.1	(3,3,-4)
57.19	1.6107	8.6	(3,0,-3)
57.50	1.6029	5.6	(4,1,-3)
59.37	1.5567	60.6	(4,0,-2)
62.39	1.4883	8.0	(4,2,-4)
62.41	1.4879	21.3	(3,-2,-1)
63.28	1.4696	3.5	(4,3,-4)
67.68	1.3844	6.7	(4,-1,-2)
67.95	1.3795	4.5	(4,1,-4)
69.39	1.3544	17.3	(2,-2,2)
70.49	1.3360	8.5	(4,4,-4)

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Energy Properties

Formation Energy/atom

-1.45718

eV/atom

Energy/atom

-5.68872

eV/atom

Energy above Hull

0.0372

eV/atom

Uncorrected Energy

-8.3775

eV/atom

Volume/atom

11.20

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

0.530

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

60.487

GPa

G_VRH

26.547

GPa

Young's Modulus E

69.477

GPa

Poisson Ratio ν

0.309

Pugh Ratio K/G

2.278

Vickers Hardness Est.

2.196

GPa

Ductility

Brittle

Anisotropy

6.196

Lame λ

42.789

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

6.1960

Homogeneous Poisson ν

0.3090

Debye Temperature

403.6

Sound Velocity

2,697.7

m/s

Homogeneity

0.3090

Related Tasks

Related computation task IDs (2)

aaachpbj aaagbgly

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1047145

Reference Citation

The crystal structure and related material properties of Mg(CuO2)2 were obtained from the Materials Project database (MP-ID: mp-1047145, 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_Mg(CuO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.57501060
_cell_length_b   6.57501060
_cell_length_c   6.57501060
_cell_angle_alpha   131.34237459
_cell_angle_beta   131.34237459
_cell_angle_gamma   71.26967911
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(CuO2)2
_chemical_formula_sum   'Mg2 Cu4 O8'
_cell_volume   156.83438154
_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
  Mg  Mg0  1  0.50000000  0.50000000  -0.00000000  1.0
  Mg  Mg1  1  0.25000000  0.75000000  0.50000000  1.0
  Cu  Cu2  1  0.87500000  0.12500000  0.25000000  1.0
  Cu  Cu3  1  0.37500000  0.12500000  0.25000000  1.0
  Cu  Cu4  1  0.87500000  0.62500000  0.75000000  1.0
  Cu  Cu5  1  0.87500000  0.12500000  0.75000000  1.0
  O  O6  1  0.64605903  0.87225097  0.77380806  1.0
  O  O7  1  0.12774903  0.90155708  0.77380806  1.0
  O  O8  1  0.12774903  0.35394097  0.22619194  1.0
  O  O9  1  0.10394097  0.37774903  0.72619194  1.0
  O  O10  1  0.65155708  0.37774903  0.27380806  1.0
  O  O11  1  0.62225097  0.34844292  0.72619194  1.0
  O  O12  1  0.09844292  0.87225097  0.22619194  1.0
  O  O13  1  0.62225097  0.89605903  0.27380806  1.0

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