Cs2NaNF6

Elasticity Data ELA

MP-ID: mp-989527 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Cs2NaNF6

MP-ID

mp-989527

Elements

Sites

Density

4.2007

g/cm³

Volume

164.76

Å³

Cell a

6.1535

Cell b

6.1535

Cell c

6.1535

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 16)

2θ	d (Å)	I	hkl
17.65	5.0243	1.1	(1,1,1)
20.41	4.3512	50.7	(1,1,0)
29.02	3.0768	100.0	(2,1,1)
35.74	2.5122	58.2	(2,2,2)
41.51	2.1756	41.7	(2,2,0)
45.43	1.9965	2.0	(3,2,2)
46.68	1.9459	28.9	(3,2,1)
51.44	1.7764	36.0	(3,3,2)
54.81	1.6748	1.4	(3,3,3)
60.15	1.5384	23.8	(4,2,2)
64.22	1.4504	15.5	(4,3,3)
68.15	1.3760	20.1	(4,3,1)
71.98	1.3119	17.5	(4,4,2)
75.72	1.2561	7.2	(4,4,4)
79.41	1.2068	5.8	(5,3,2)
83.05	1.1629	21.8	(5,4,3)

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Energy Properties

Formation Energy/atom

-1.79749

eV/atom

Energy/atom

-4.09583

eV/atom

Energy above Hull

0.0704

eV/atom

Uncorrected Energy

-3.8186

eV/atom

Volume/atom

16.48

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

2.797

Direct Gap

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

35.858

GPa

G_VRH

18.173

GPa

Young's Modulus E

46.640

GPa

Poisson Ratio ν

0.283

Pugh Ratio K/G

1.973

Vickers Hardness Est.

1.926

GPa

Ductility

Brittle

Anisotropy

0.520

Lame λ

23.743

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

0.5200

Homogeneous Poisson ν

0.2830

Debye Temperature

607.9

Sound Velocity

2,318.4

m/s

Homogeneity

0.2830

Related Tasks

Related computation task IDs (5)

aaadbhak aaadojvq aaadtzek aaaepjye aaafbhsu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989527

Reference Citation

The crystal structure and related material properties of Cs2NaNF6 were obtained from the Materials Project database (MP-ID: mp-989527, 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_Cs2NaNF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15349918
_cell_length_b   6.15349918
_cell_length_c   6.15349918
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2NaNF6
_chemical_formula_sum   'Cs2 Na1 N1 F6'
_cell_volume   164.75987124
_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
  Na  Na2  1  0.50000000  0.50000000  0.50000000  1.0
  N  N3  1  0.00000000  0.00000000  0.00000000  1.0
  F  F4  1  0.21475600  0.78524400  0.78524400  1.0
  F  F5  1  0.21475600  0.78524400  0.21475600  1.0
  F  F6  1  0.78524400  0.21475600  0.78524400  1.0
  F  F7  1  0.78524400  0.78524400  0.21475600  1.0
  F  F8  1  0.21475600  0.21475600  0.78524400  1.0
  F  F9  1  0.78524400  0.21475600  0.21475600  1.0

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