KCdF3

Elasticity Data ELA

MP-ID: mp-10175 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

KCdF3

MP-ID

mp-10175

Elements

Sites

Density

4.1145

g/cm³

Volume

84.15

Å³

Cell a

4.3821

Cell b

4.3821

Cell c

4.3821

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 12)

2θ	d (Å)	I	hkl
20.27	4.3821	56.3	(1,0,0)
28.81	3.0986	100.0	(1,1,0)
41.20	2.1910	45.5	(2,0,0)
46.33	1.9597	25.5	(2,1,0)
51.05	1.7890	38.8	(2,1,1)
59.68	1.5493	26.8	(2,2,0)
63.71	1.4607	11.6	(2,2,1)
67.60	1.3857	16.2	(3,1,0)
75.10	1.2650	8.4	(2,2,2)
78.74	1.2154	4.9	(3,2,0)
82.33	1.1712	18.9	(3,2,1)
89.45	1.0955	4.0	(4,0,0)

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Energy Properties

Formation Energy/atom

-2.67498

eV/atom

Energy/atom

-4.24201

eV/atom

Energy above Hull

0.0256

eV/atom

Uncorrected Energy

-3.9648

eV/atom

Volume/atom

16.83

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

3.093

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

55.986

GPa

G_VRH

21.121

GPa

Young's Modulus E

56.285

GPa

Poisson Ratio ν

0.332

Pugh Ratio K/G

2.651

Vickers Hardness Est.

0.808

GPa

Ductility

Brittle

Anisotropy

1.380

Lame λ

41.905

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.3800

Homogeneous Poisson ν

0.3320

Debye Temperature

362.7

Sound Velocity

2,541.4

m/s

Homogeneity

0.3320

Related Tasks

Related computation task IDs (6)

aaabngbk aaadfzpq aaadisns aaadsxlt aaaenghm aaafwxaq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10175

Reference Citation

The crystal structure and related material properties of KCdF3 were obtained from the Materials Project database (MP-ID: mp-10175, 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_KCdF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.38208902
_cell_length_b   4.38208902
_cell_length_c   4.38208902
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCdF3
_chemical_formula_sum   'K1 Cd1 F3'
_cell_volume   84.14795914
_cell_formula_units_Z   1
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
  K  K0  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Cd  Cd1  1  0.50000000  0.50000000  0.50000000  1.0
  F  F2  1  0.00000000  0.50000000  0.50000000  1.0
  F  F3  1  0.50000000  0.00000000  0.50000000  1.0
  F  F4  1  0.50000000  0.50000000  0.00000000  1.0

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