Cs2KNF6

Elasticity Data ELA

MP-ID: mp-989580 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Cs2KNF6

MP-ID

mp-989580

Elements

Sites

Density

3.9799

g/cm³

Volume

180.62

Å³

Cell a

6.3449

Cell b

6.3449

Cell c

6.3449

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

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 17)

2θ	d (Å)	I	hkl
19.79	4.4866	33.8	(1,1,0)
28.13	3.1725	100.0	(2,1,1)
33.11	2.7055	1.9	(2,2,1)
34.63	2.5903	44.0	(2,2,2)
40.20	2.2433	38.0	(2,2,0)
43.99	2.0586	3.6	(3,2,2)
45.19	2.0065	22.4	(3,2,1)
49.78	1.8316	34.3	(3,3,2)
53.03	1.7269	1.7	(3,3,3)
58.16	1.5862	21.3	(4,2,2)
62.06	1.4955	12.6	(4,3,3)
65.83	1.4188	20.9	(4,3,1)
69.49	1.3528	12.7	(4,4,2)
73.06	1.2952	6.3	(4,4,4)
76.56	1.2444	4.1	(5,3,2)
80.02	1.1991	21.6	(5,4,3)
86.84	1.1216	3.0	(4,4,0)

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Energy Properties

Formation Energy/atom

-1.83039

eV/atom

Energy/atom

-4.10770

eV/atom

Energy above Hull

0.0382

eV/atom

Uncorrected Energy

-3.8305

eV/atom

Volume/atom

18.06

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

2.986

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

34.612

GPa

G_VRH

17.281

GPa

Young's Modulus E

44.446

GPa

Poisson Ratio ν

0.286

Pugh Ratio K/G

2.003

Vickers Hardness Est.

1.700

GPa

Ductility

Brittle

Anisotropy

0.039

Lame λ

23.091

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

0.100

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0390

Homogeneous Poisson ν

0.2860

Debye Temperature

827.1

Sound Velocity

2,323.4

m/s

Homogeneity

0.2860

Related Tasks

Related computation task IDs (5)

aaadmgyv aaadvgiu aaadxsrs aaaemvsn aaafazjl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989580

Reference Citation

The crystal structure and related material properties of Cs2KNF6 were obtained from the Materials Project database (MP-ID: mp-989580, 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_Cs2KNF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34494269
_cell_length_b   6.34494269
_cell_length_c   6.34494269
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2KNF6
_chemical_formula_sum   'Cs2 K1 N1 F6'
_cell_volume   180.62094605
_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
  Cs  Cs0  1  0.25000000  0.25000000  0.25000000  1.0
  Cs  Cs1  1  0.75000000  0.75000000  0.75000000  1.0
  K  K2  1  0.50000000  0.50000000  0.50000000  1.0
  N  N3  1  0.00000000  0.00000000  0.00000000  1.0
  F  F4  1  0.20656100  0.79343900  0.79343900  1.0
  F  F5  1  0.20656100  0.79343900  0.20656100  1.0
  F  F6  1  0.79343900  0.20656100  0.79343900  1.0
  F  F7  1  0.79343900  0.79343900  0.20656100  1.0
  F  F8  1  0.20656100  0.20656100  0.79343900  1.0
  F  F9  1  0.79343900  0.20656100  0.20656100  1.0

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