K2PdF6

Elasticity Data ELA

MP-ID: mp-7979 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

K2PdF6

MP-ID

mp-7979

Elements

Sites

Density

3.8403

g/cm³

Volume

129.12

Å³

Cell a

5.6920

Cell b

5.6920

Cell c

4.6017

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
17.99	4.9294	65.4	(1,0,-1,0)
19.29	4.6017	27.2	(0,0,0,1)
26.50	3.3638	100.0	(1,0,-1,1)
31.43	2.8460	45.5	(2,-1,-1,0)
37.14	2.4205	19.0	(2,-1,-1,1)
39.15	2.3009	2.1	(0,0,0,2)
41.57	2.1727	72.2	(2,0,-2,1)
43.40	2.0849	27.2	(1,0,-1,2)
48.88	1.8632	5.3	(2,1,-3,0)
48.88	1.8632	2.7	(3,-1,-2,0)
51.04	1.7893	5.3	(2,-1,-1,2)
53.03	1.7270	17.9	(2,1,-3,1)
53.03	1.7270	9.0	(3,-1,-2,1)
54.56	1.6819	30.6	(2,0,-2,2)
55.96	1.6432	2.8	(0,3,-3,0)
55.96	1.6432	5.7	(3,0,-3,0)
59.76	1.5475	4.9	(3,0,-3,1)
60.34	1.5339	1.2	(0,0,0,3)
63.52	1.4646	3.6	(1,0,-1,3)
64.34	1.4480	12.1	(2,1,-3,2)
64.34	1.4480	6.0	(3,-1,-2,2)
65.61	1.4230	17.9	(4,-2,-2,0)
68.65	1.3672	3.2	(4,-1,-3,0)
69.09	1.3595	3.0	(2,2,-4,1)

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Energy Properties

Formation Energy/atom

-2.38138

eV/atom

Energy/atom

-4.48472

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.2805

eV/atom

Volume/atom

14.35

Å³

c/a Ratio

0.8085

Electronic Properties

Metallic

Non-metal

Band Gap

2.013

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

23.767

GPa

G_VRH

9.335

GPa

Young's Modulus E

24.763

GPa

Poisson Ratio ν

0.326

Pugh Ratio K/G

2.546

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

3.953

Lame λ

17.544

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

3.9530

Homogeneous Poisson ν

0.3260

Debye Temperature

301.9

Sound Velocity

1,747.4

m/s

Homogeneity

0.3260

Related Tasks

Related computation task IDs (7)

aaabnvjz aaacmwvb aaaemual aaaeniof aaaeyzui aaafxhxj aaagbnzg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-7979

Reference Citation

The crystal structure and related material properties of K2PdF6 were obtained from the Materials Project database (MP-ID: mp-7979, 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_K2PdF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69202993
_cell_length_b   5.69203029
_cell_length_c   4.60172173
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999783
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2PdF6
_chemical_formula_sum   'K2 Pd1 F6'
_cell_volume   129.11757829
_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  0.33333300  0.66666700  0.71692262  1.0
  K  K1  1  0.66666700  0.33333300  0.28307738  1.0
  Pd  Pd2  1  0.00000000  -0.00000000  0.00000000  1.0
  F  F3  1  0.83642285  0.16357715  0.77271050  1.0
  F  F4  1  0.83642285  0.67284671  0.77271050  1.0
  F  F5  1  0.32715329  0.16357715  0.77271050  1.0
  F  F6  1  0.16357715  0.83642285  0.22728950  1.0
  F  F7  1  0.16357715  0.32715329  0.22728950  1.0
  F  F8  1  0.67284671  0.83642285  0.22728950  1.0

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