Cs2NaMgF6

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-989568 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Cs2NaMgF6

MP-ID

mp-989568

Elements

Sites

Density

4.0622

g/cm³

Volume

174.59

Å³

Cell a

6.2735

Cell b

6.2735

Cell c

6.2735

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
17.31	5.1223	1.1	(1,1,1)
20.02	4.4360	43.5	(1,1,0)
28.45	3.1368	100.0	(2,1,1)
35.04	2.5611	54.1	(2,2,2)
40.68	2.2180	44.7	(2,2,0)
45.73	1.9839	22.3	(3,2,1)
50.39	1.8110	39.6	(3,3,2)
58.88	1.5684	27.0	(4,2,2)
62.85	1.4787	11.8	(4,3,3)
66.67	1.4028	19.2	(4,3,1)
70.39	1.3375	17.2	(4,4,2)
74.03	1.2806	8.5	(4,4,4)
77.60	1.2303	5.0	(5,3,2)
81.12	1.1856	21.9	(5,4,3)
88.08	1.1090	3.9	(4,4,0)

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Energy Properties

Formation Energy/atom

-2.95865

eV/atom

Energy/atom

-4.58621

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-4.3090

eV/atom

Volume/atom

17.46

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

1.0013

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005740

μB/Å³

Elastic Properties

K_VRH

31.063

GPa

G_VRH

12.854

GPa

Young's Modulus E

33.888

GPa

Poisson Ratio ν

0.318

Pugh Ratio K/G

2.417

Vickers Hardness Est.

0.173

GPa

Ductility

Brittle

Anisotropy

0.033

Lame λ

22.494

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

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

15.5634

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

73.996%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.4880

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.129

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0330

Homogeneous Poisson ν

0.3180

Debye Temperature

475.8

Sound Velocity

1,991.6

m/s

Homogeneity

0.3180

Related Tasks

Related computation task IDs (2)

aaaceilz aaadbvit

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989568

Reference Citation

The crystal structure and related material properties of Cs2NaMgF6 were obtained from the Materials Project database (MP-ID: mp-989568, 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_Cs2NaMgF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27349096
_cell_length_b   6.27349096
_cell_length_c   6.27349096
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2NaMgF6
_chemical_formula_sum   'Cs2 Na1 Mg1 F6'
_cell_volume   174.58737365
_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  0.00000000  0.00000000  0.00000000  1.0
  Mg  Mg3  1  0.50000000  0.50000000  0.50000000  1.0
  F  F4  1  0.27106600  0.72893400  0.72893400  1.0
  F  F5  1  0.27106600  0.72893400  0.27106600  1.0
  F  F6  1  0.72893400  0.27106600  0.72893400  1.0
  F  F7  1  0.72893400  0.72893400  0.27106600  1.0
  F  F8  1  0.27106600  0.27106600  0.72893400  1.0
  F  F9  1  0.72893400  0.27106600  0.27106600  1.0

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