K2NaAlF6

Elasticity Data ELA

MP-ID: mp-6586 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

K2NaAlF6

MP-ID

mp-6586

Elements

Sites

Density

2.8608

g/cm³

Volume

140.56

Å³

Cell a

5.8361

Cell b

5.8361

Cell c

5.8361

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

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 15)

2θ	d (Å)	I	hkl
18.62	4.7652	14.7	(1,1,1)
21.53	4.1268	2.0	(1,1,0)
30.64	2.9181	97.1	(2,1,1)
37.76	2.3826	72.9	(2,2,2)
43.88	2.0634	100.0	(2,2,0)
48.05	1.8935	4.0	(3,2,2)
54.46	1.6848	29.4	(3,3,2)
58.07	1.5884	7.4	(3,3,3)
63.79	1.4590	50.0	(4,2,2)
67.09	1.3951	1.3	(4,3,2)
72.42	1.3050	18.7	(4,3,1)
76.57	1.2443	12.2	(4,4,2)
80.65	1.1913	14.0	(4,4,4)
83.68	1.1557	3.3	(5,3,3)
88.69	1.1029	19.1	(5,4,3)

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Energy Properties

Formation Energy/atom

-3.44291

eV/atom

Energy/atom

-5.32666

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-5.0495

eV/atom

Volume/atom

14.06

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

6.867

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

45.766

GPa

G_VRH

27.366

GPa

Young's Modulus E

68.454

GPa

Poisson Ratio ν

0.251

Pugh Ratio K/G

1.672

Vickers Hardness Est.

4.595

GPa

Ductility

Ductile

Anisotropy

0.019

Lame λ

27.522

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

0.0190

Homogeneous Poisson ν

0.2510

Debye Temperature

716.7

Sound Velocity

3,434.0

m/s

Homogeneity

0.2510

Related Tasks

Related computation task IDs (6)

aaabnkub aaacmyoy aaaenhut aaaeyzej aaaezsdi aaafbyvr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6586

Reference Citation

The crystal structure and related material properties of K2NaAlF6 were obtained from the Materials Project database (MP-ID: mp-6586, 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_K2NaAlF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83612986
_cell_length_b   5.83612986
_cell_length_c   5.83612986
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2NaAlF6
_chemical_formula_sum   'K2 Na1 Al1 F6'
_cell_volume   140.55938319
_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  0.25000000  0.25000000  0.25000000  1.0
  K  K1  1  0.75000000  0.75000000  0.75000000  1.0
  Na  Na2  1  0.50000000  0.50000000  0.50000000  1.0
  Al  Al3  1  0.00000000  0.00000000  0.00000000  1.0
  F  F4  1  0.77730900  0.77730900  0.22269100  1.0
  F  F5  1  0.22269100  0.77730900  0.77730900  1.0
  F  F6  1  0.22269100  0.22269100  0.77730900  1.0
  F  F7  1  0.77730900  0.22269100  0.77730900  1.0
  F  F8  1  0.22269100  0.77730900  0.22269100  1.0
  F  F9  1  0.77730900  0.22269100  0.22269100  1.0

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