Cs2NaPbF6

High-Entropy Materials HEA

MP-ID: mp-989556 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Cs2NaPbF6

MP-ID

mp-989556

Elements

Sites

Density

5.0173

g/cm³

Volume

201.89

Å³

Cell a

6.5848

Cell b

6.5848

Cell c

6.5848

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 20)

2θ	d (Å)	I	hkl
16.49	5.3764	34.7	(1,1,1)
27.08	3.2924	100.0	(2,1,1)
31.87	2.8078	20.9	(2,2,1)
33.33	2.6882	4.4	(2,2,2)
38.68	2.3281	35.5	(2,2,0)
42.31	2.1364	9.4	(3,2,2)
47.85	1.9009	43.1	(3,3,2)
50.96	1.7922	8.2	(3,3,3)
55.85	1.6462	23.2	(4,2,2)
58.65	1.5741	8.2	(4,3,2)
63.15	1.4724	19.3	(4,3,1)
65.76	1.4201	2.8	(4,4,3)
66.62	1.4039	1.1	(4,4,2)
70.00	1.3441	7.6	(4,4,4)
72.49	1.3040	4.5	(5,3,3)
76.56	1.2444	22.7	(5,4,3)
78.97	1.2124	5.2	(5,4,4)
82.95	1.1640	3.6	(4,4,0)
85.32	1.1377	1.4	(5,5,3)
89.25	1.0975	12.1	(6,3,3)

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Energy Properties

Formation Energy/atom

-2.76926

eV/atom

Energy/atom

-4.60504

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-4.3278

eV/atom

Volume/atom

20.19

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9523

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004720

μB/Å³

Elastic Properties

Elastic data not available

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

1.0721

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

73.790%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.4178

smaller = more stable mixing

VEC

3.700

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.601

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (4)

aaadqeih aaadvfqt aaaeabem aaaeplcd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989556

Reference Citation

The crystal structure and related material properties of Cs2NaPbF6 were obtained from the Materials Project database (MP-ID: mp-989556, 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_Cs2NaPbF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58477068
_cell_length_b   6.58477068
_cell_length_c   6.58477068
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2NaPbF6
_chemical_formula_sum   'Cs2 Na1 Pb1 F6'
_cell_volume   201.88635487
_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
  Pb  Pb3  1  0.00000000  0.00000000  0.00000000  1.0
  F  F4  1  0.24514800  0.75485200  0.75485200  1.0
  F  F5  1  0.24514800  0.75485200  0.24514800  1.0
  F  F6  1  0.75485200  0.24514800  0.75485200  1.0
  F  F7  1  0.75485200  0.75485200  0.24514800  1.0
  F  F8  1  0.24514800  0.24514800  0.75485200  1.0
  F  F9  1  0.75485200  0.24514800  0.24514800  1.0

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