Na2LiNF6

Elasticity Data ELA

MP-ID: mp-989504 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Na2LiNF6

MP-ID

mp-989504

Elements

Sites

Density

2.7497

g/cm³

Volume

109.26

Å³

Cell a

5.3661

Cell b

5.3661

Cell c

5.3661

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 11)

2θ	d (Å)	I	hkl
20.27	4.3814	10.9	(1,1,1)
23.45	3.7944	2.8	(1,1,0)
33.40	2.6830	10.8	(2,1,1)
41.21	2.1907	100.0	(2,2,2)
47.95	1.8972	68.9	(2,2,0)
59.69	1.5491	3.8	(3,3,2)
63.72	1.4605	1.9	(3,3,3)
70.15	1.3415	32.4	(4,2,2)
79.96	1.1999	1.9	(4,3,1)
84.73	1.1441	20.9	(4,4,2)
89.47	1.0953	9.3	(4,4,4)

Get direct link

Energy Properties

Formation Energy/atom

-1.81066

eV/atom

Energy/atom

-4.25247

eV/atom

Energy above Hull

0.0927

eV/atom

Uncorrected Energy

-3.9753

eV/atom

Volume/atom

10.93

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

2.724

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

59.139

GPa

G_VRH

30.306

GPa

Young's Modulus E

77.653

GPa

Poisson Ratio ν

0.281

Pugh Ratio K/G

1.951

Vickers Hardness Est.

3.730

GPa

Ductility

Brittle

Anisotropy

0.020

Lame λ

38.935

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

0.0200

Homogeneous Poisson ν

0.2810

Debye Temperature

691.3

Sound Velocity

3,699.5

m/s

Homogeneity

0.2810

Related Tasks

Related computation task IDs (2)

aaaceija aaadyqjr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989504

Reference Citation

The crystal structure and related material properties of Na2LiNF6 were obtained from the Materials Project database (MP-ID: mp-989504, 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_Na2LiNF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36605376
_cell_length_b   5.36605376
_cell_length_c   5.36605376
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2LiNF6
_chemical_formula_sum   'Na2 Li1 N1 F6'
_cell_volume   109.25719828
_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
  Na  Na0  1  0.25000000  0.25000000  0.25000000  1.0
  Na  Na1  1  0.75000000  0.75000000  0.75000000  1.0
  Li  Li2  1  0.50000000  0.50000000  0.50000000  1.0
  N  N3  1  0.00000000  0.00000000  0.00000000  1.0
  F  F4  1  0.23888400  0.76111600  0.76111600  1.0
  F  F5  1  0.23888400  0.76111600  0.23888400  1.0
  F  F6  1  0.76111600  0.23888400  0.76111600  1.0
  F  F7  1  0.76111600  0.76111600  0.23888400  1.0
  F  F8  1  0.23888400  0.23888400  0.76111600  1.0
  F  F9  1  0.76111600  0.23888400  0.23888400  1.0

Get direct link