Cd(CuO2)2

Elasticity Data ELA

MP-ID: mp-772099 · Space group: I4_1/a (#88)

Materials Project API

Basic Information

Formula

Cd(CuO2)2

MP-ID

mp-772099

Elements

Sites

Density

6.7198

g/cm³

Volume

150.00

Å³

Cell a

5.6654

Cell b

6.1581

Cell c

6.1581

α Angle

99.08

β Angle

62.68

γ Angle

62.68

Space Group

I4_1/a

Point Group

4/m

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
29.33	3.0447	59.6	(1,1,-1)
29.38	3.0404	59.5	(1,2,0)
31.58	2.8327	12.0	(2,1,1)
31.67	2.8253	11.9	(0,1,1)
32.74	2.7354	62.6	(1,2,-1)
32.76	2.7338	62.5	(0,2,-1)
36.73	2.4468	43.8	(2,1,0)
36.79	2.4433	100.0	(1,0,-1)
36.80	2.4424	100.0	(2,2,1)
36.85	2.4389	43.5	(1,2,1)
37.09	2.4241	41.7	(2,2,0)
37.16	2.4195	41.5	(0,2,0)
44.82	2.0223	3.1	(1,2,-2)
44.85	2.0210	3.1	(1,3,-1)
46.16	1.9664	1.6	(1,1,-2)
46.17	1.9660	1.6	(2,3,0)
46.22	1.9641	1.0	(1,3,0)
50.56	1.8053	11.7	(2,3,-1)
50.62	1.8034	11.7	(0,3,-1)
51.35	1.7794	28.4	(1,3,-2)
51.36	1.7789	28.3	(0,3,-2)
54.84	1.6741	19.0	(3,2,0)
54.91	1.6720	8.3	(3,3,1)
54.95	1.6710	8.3	(1,0,-2)

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Energy Properties

Formation Energy/atom

-1.08081

eV/atom

Energy/atom

-5.21656

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.2656

eV/atom

Volume/atom

10.71

Å³

c/a Ratio

1.0870

Electronic Properties

Metallic

Non-metal

Band Gap

0.320

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

127.189

GPa

G_VRH

48.069

GPa

Young's Modulus E

128.073

GPa

Poisson Ratio ν

0.332

Pugh Ratio K/G

2.646

Vickers Hardness Est.

3.173

GPa

Ductility

Brittle

Anisotropy

0.749

Lame λ

95.143

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

0.7490

Homogeneous Poisson ν

0.3320

Debye Temperature

438.3

Sound Velocity

2,999.9

m/s

Homogeneity

0.3320

Related Tasks

Related computation task IDs (4)

aaabziae aaadjqof aaadvgbe aaaelmxv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772099

Reference Citation

The crystal structure and related material properties of Cd(CuO2)2 were obtained from the Materials Project database (MP-ID: mp-772099, 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_Cd(CuO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66536996
_cell_length_b   6.15809086
_cell_length_c   6.15809086
_cell_angle_alpha   99.08162011
_cell_angle_beta   62.68440351
_cell_angle_gamma   62.68440351
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd(CuO2)2
_chemical_formula_sum   'Cd2 Cu4 O8'
_cell_volume   149.99748175
_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
  Cd  Cd0  1  0.75000000  0.12497928  0.37502072  1.0
  Cd  Cd1  1  0.25000000  0.87502072  0.62497928  1.0
  Cu  Cu2  1  0.50000000  0.00000000  -0.00000000  1.0
  Cu  Cu3  1  0.50000000  0.50000000  -0.00000000  1.0
  Cu  Cu4  1  0.00000000  0.50000000  -0.00000000  1.0
  Cu  Cu5  1  0.00000000  0.50000000  0.50000000  1.0
  O  O6  1  0.67004468  0.18335709  0.03376664  1.0
  O  O7  1  0.82995532  0.46623336  0.31664291  1.0
  O  O8  1  0.88751588  0.29632285  0.64685843  1.0
  O  O9  1  0.38751588  0.14685843  0.79632385  1.0
  O  O10  1  0.61248412  0.85314157  0.20367715  1.0
  O  O11  1  0.11248412  0.70367615  0.35314157  1.0
  O  O12  1  0.17004468  0.53376664  0.68335709  1.0
  O  O13  1  0.32995532  0.81664291  0.96623336  1.0

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