Na6FeS4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-9266 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Na6FeS4

MP-ID

mp-9266

Elements

Sites

Density

2.2209

g/cm³

Volume

481.58

Å³

Cell a

8.9466

Cell b

8.9466

Cell c

6.9474

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

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 24)

2θ	d (Å)	I	hkl
11.42	7.7480	78.2	(1,0,-1,0)
17.14	5.1725	42.1	(1,0,-1,1)
17.14	5.1725	21.1	(1,-1,0,1)
19.85	4.4733	2.4	(1,1,-2,0)
19.85	4.4733	4.9	(2,-1,-1,0)
22.96	3.8740	29.0	(2,0,-2,0)
25.65	3.4737	13.3	(0,0,0,2)
26.34	3.3835	4.6	(2,0,-2,1)
28.15	3.1697	18.9	(1,0,-1,2)
30.53	2.9285	5.3	(3,-1,-2,0)
32.64	2.7436	16.1	(2,-1,-1,2)
33.20	2.6985	28.1	(2,1,-3,1)
33.20	2.6985	56.3	(3,-1,-2,1)
34.69	2.5863	80.0	(2,0,-2,2)
37.14	2.4208	29.3	(3,0,-3,1)
40.28	2.2390	11.2	(3,-1,-2,2)
40.32	2.2367	100.0	(4,-2,-2,0)
40.66	2.2188	28.0	(1,0,-1,3)
42.05	2.1489	2.6	(4,-1,-3,0)
43.67	2.0726	7.5	(3,0,-3,2)
44.11	2.0529	6.7	(4,-1,-3,1)
45.64	1.9877	36.1	(2,0,-2,3)
46.91	1.9370	4.4	(4,0,-4,0)
48.40	1.8805	11.7	(4,-2,-2,2)

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Energy Properties

Formation Energy/atom

-1.08788

eV/atom

Energy/atom

-4.09423

eV/atom

Energy above Hull

0.0466

eV/atom

Uncorrected Energy

-3.9113

eV/atom

Volume/atom

21.89

Å³

c/a Ratio

0.7765

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016610

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Na · 0.545

Element Family

Alkali-AlkEarth

Solute Fraction

0.455

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9165

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6195

J/mol·K

Ω Parameter

0.0353

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.288%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7738

smaller = more stable mixing

VEC

3.455

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-109.842

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8342

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.455

Family

Na-rich Multi-Component

Matrix Element

Na · 0.545

Related Tasks

Related computation task IDs (4)

aaadnrov aaadwnwx aaaefsoq aaaetsyu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9266

Reference Citation

The crystal structure and related material properties of Na6FeS4 were obtained from the Materials Project database (MP-ID: mp-9266, 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_Na6FeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.94658758
_cell_length_b   8.94658758
_cell_length_c   6.94735400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999689
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na6FeS4
_chemical_formula_sum   'Na12 Fe2 S8'
_cell_volume   481.57608237
_cell_formula_units_Z   2
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  0.14686900  0.85313100  0.53943000  1.0
  Na  Na1  1  0.29373700  0.14686900  0.03943000  1.0
  Na  Na2  1  0.85313100  0.70626300  0.03943000  1.0
  Na  Na3  1  0.14686900  0.29373700  0.53943000  1.0
  Na  Na4  1  0.70626300  0.85313100  0.53943000  1.0
  Na  Na5  1  0.85313100  0.14686900  0.03943000  1.0
  Na  Na6  1  0.53170800  0.46829200  0.36870400  1.0
  Na  Na7  1  0.06341500  0.53170800  0.86870400  1.0
  Na  Na8  1  0.46829200  0.93658500  0.86870400  1.0
  Na  Na9  1  0.53170800  0.06341500  0.36870400  1.0
  Na  Na10  1  0.93658500  0.46829200  0.36870400  1.0
  Na  Na11  1  0.46829200  0.53170800  0.86870400  1.0
  Fe  Fe12  1  0.66666700  0.33333300  0.75286900  1.0
  Fe  Fe13  1  0.33333300  0.66666700  0.25286900  1.0
  S  S14  1  0.81089100  0.18910900  0.64587900  1.0
  S  S15  1  0.62178200  0.81089100  0.14587900  1.0
  S  S16  1  0.33333300  0.66666700  0.59199100  1.0
  S  S17  1  0.66666700  0.33333300  0.09199100  1.0
  S  S18  1  0.18910900  0.81089100  0.14587900  1.0
  S  S19  1  0.37821800  0.18910900  0.64587900  1.0
  S  S20  1  0.81089100  0.62178200  0.64587900  1.0
  S  S21  1  0.18910900  0.37821800  0.14587900  1.0

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