K2LiAlF6

Elasticity Data ELA

MP-ID: mp-9839 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

K2LiAlF6

MP-ID

mp-9839

Elements

Sites

Density

2.9569

g/cm³

Volume

126.98

Å³

Cell a

5.6418

Cell b

5.6418

Cell c

5.6418

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 13)

2θ	d (Å)	I	hkl
19.27	4.6065	34.3	(1,1,1)
31.72	2.8209	60.2	(2,1,1)
37.38	2.4057	4.0	(2,2,1)
39.11	2.3032	100.0	(2,2,2)
45.47	1.9947	88.3	(2,2,0)
56.50	1.6286	19.7	(3,3,2)
60.27	1.5355	7.5	(3,3,3)
66.27	1.4104	44.7	(4,2,2)
69.73	1.3486	4.2	(4,3,2)
75.34	1.2615	11.1	(4,3,1)
79.72	1.2028	19.6	(4,4,2)
84.04	1.1516	13.1	(4,4,4)
87.26	1.1172	3.7	(5,2,2)

Get direct link

Energy Properties

Formation Energy/atom

-3.46234

eV/atom

Energy/atom

-5.40281

eV/atom

Energy above Hull

0.0017

eV/atom

Uncorrected Energy

-5.1256

eV/atom

Volume/atom

12.70

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

7.442

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

49.406

GPa

G_VRH

25.226

GPa

Young's Modulus E

64.671

GPa

Poisson Ratio ν

0.282

Pugh Ratio K/G

1.959

Vickers Hardness Est.

3.019

GPa

Ductility

Brittle

Anisotropy

1.828

Lame λ

32.589

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

1.8280

Homogeneous Poisson ν

0.2820

Debye Temperature

781.6

Sound Velocity

3,255.1

m/s

Homogeneity

0.2820

Related Tasks

Related computation task IDs (4)

aaabmvol aaacmyga aaaezxjc aaaezyie

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9839

Reference Citation

The crystal structure and related material properties of K2LiAlF6 were obtained from the Materials Project database (MP-ID: mp-9839, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_K2LiAlF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64176883
_cell_length_b   5.64176883
_cell_length_c   5.64176883
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2LiAlF6
_chemical_formula_sum   'K2 Li1 Al1 F6'
_cell_volume   126.97869641
_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
  Li  Li2  1  0.50000000  0.50000000  0.50000000  1.0
  Al  Al3  1  0.00000000  0.00000000  0.00000000  1.0
  F  F4  1  0.76878200  0.76878200  0.23121800  1.0
  F  F5  1  0.23121800  0.76878200  0.76878200  1.0
  F  F6  1  0.23121800  0.23121800  0.76878200  1.0
  F  F7  1  0.76878200  0.23121800  0.76878200  1.0
  F  F8  1  0.23121800  0.76878200  0.23121800  1.0
  F  F9  1  0.76878200  0.23121800  0.23121800  1.0

Get direct link