CdCuF4

Elasticity Data ELA

MP-ID: mp-9075 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

CdCuF4

MP-ID

mp-9075

Elements

Sites

Density

5.7040

g/cm³

Volume

146.70

Å³

Cell a

5.3407

Cell b

5.3407

Cell c

6.3806

α Angle

114.74

β Angle

114.74

γ Angle

90.00

Space Group

I4/mcm

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
17.24	5.1430	6.2	(0,0,1)
23.56	3.7765	2.4	(1,1,-1)
29.34	3.0440	100.0	(1,1,-2)
33.56	2.6704	18.1	(2,0,-1)
34.89	2.5715	5.1	(0,0,2)
37.97	2.3699	2.1	(0,2,-2)
38.70	2.3266	2.9	(2,1,-2)
42.53	2.1255	3.7	(1,1,-3)
46.33	1.9598	2.0	(1,2,-3)
48.19	1.8882	16.7	(2,2,-2)
49.19	1.8523	18.1	(2,0,-3)
49.19	1.8523	18.1	(2,0,1)
51.56	1.7725	1.3	(2,2,-3)
54.32	1.6889	2.1	(3,-1,-1)
57.43	1.6046	17.7	(3,1,-3)
57.43	1.6046	10.6	(1,3,-1)
59.19	1.5610	12.9	(1,1,-4)
60.87	1.5220	2.1	(2,2,-4)
60.87	1.5220	6.2	(2,2,0)
70.53	1.3352	1.6	(4,0,-2)
70.53	1.3352	1.6	(0,4,-2)
73.68	1.2857	2.9	(0,0,4)
78.17	1.2227	2.7	(3,3,-4)
78.17	1.2227	2.7	(3,-3,1)

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Energy Properties

Formation Energy/atom

-2.14771

eV/atom

Energy/atom

-4.26730

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.3927

eV/atom

Volume/atom

12.22

Å³

c/a Ratio

1.1947

Electronic Properties

Metallic

Non-metal

Band Gap

0.733

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.013630

μB/Å³

Elastic Properties

K_VRH

84.837

GPa

G_VRH

32.065

GPa

Young's Modulus E

85.432

GPa

Poisson Ratio ν

0.332

Pugh Ratio K/G

2.646

Vickers Hardness Est.

1.872

GPa

Ductility

Brittle

Anisotropy

0.200

Lame λ

63.460

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2000

Homogeneous Poisson ν

0.3320

Debye Temperature

387.3

Sound Velocity

2,659.4

m/s

Homogeneity

0.3320

Related Tasks

Related computation task IDs (6)

aaadjszc aaadmxtr aaadstbw aaaeklut aaaetyim aaafivvp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9075

Reference Citation

The crystal structure and related material properties of CdCuF4 were obtained from the Materials Project database (MP-ID: mp-9075, 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_CdCuF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34074084
_cell_length_b   5.34074035
_cell_length_c   6.38057248
_cell_angle_alpha   114.74092439
_cell_angle_beta   114.74092710
_cell_angle_gamma   89.99999355
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdCuF4
_chemical_formula_sum   'Cd2 Cu2 F8'
_cell_volume   146.69501090
_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  0.75000000  0.50000000  1.0
  Cd  Cd1  1  0.25000000  0.25000000  0.50000000  1.0
  Cu  Cu2  1  0.50000000  0.00000000  0.00000000  1.0
  Cu  Cu3  1  0.00000000  0.50000000  0.00000000  1.0
  F  F4  1  0.94622928  0.44622928  0.25524554  1.0
  F  F5  1  0.69098274  0.19098274  0.74475446  1.0
  F  F6  1  0.05377072  0.55377072  0.74475446  1.0
  F  F7  1  0.19098274  0.05377072  0.74475446  1.0
  F  F8  1  0.30901726  0.80901726  0.25524554  1.0
  F  F9  1  0.44622928  0.30901726  0.25524554  1.0
  F  F10  1  0.80901726  0.94622928  0.25524554  1.0
  F  F11  1  0.55377072  0.69098274  0.74475446  1.0

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