Na4Fe6O13

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-781012 · Space group: Iba2 (#45)

Materials Project API

Basic Information

Formula

Na4Fe6O13

MP-ID

mp-781012

Elements

Sites

Density

3.9335

g/cm³

Volume

536.15

Å³

Cell a

11.1473

Cell b

11.1473

Cell c

11.1473

α Angle

152.65

β Angle

121.76

γ Angle

65.51

Space Group

Iba2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

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
9.42	9.3903	1.5	(1,0,0)
9.43	9.3749	4.2	(1,1,-1)
18.90	4.6952	1.5	(2,0,0)
18.93	4.6875	42.1	(2,2,-2)
21.00	4.2311	1.4	(1,1,0)
24.01	3.7059	46.1	(1,0,1)
25.08	3.5509	5.4	(2,-1,1)
25.13	3.5442	4.6	(3,2,-2)
26.74	3.3335	4.8	(2,2,-1)
27.58	3.2347	8.0	(2,1,0)
28.56	3.1250	1.8	(3,3,-3)
33.03	2.7122	35.9	(2,-2,2)
33.66	2.6623	100.0	(3,2,-1)
34.01	2.6358	36.2	(1,-1,-1)
34.37	2.6092	2.8	(3,3,-2)
35.37	2.5377	8.6	(0,1,1)
35.38	2.5374	1.0	(0,2,0)
37.97	2.3700	1.9	(1,2,0)
41.31	2.1856	3.0	(4,3,-2)
41.87	2.1574	1.3	(4,2,-1)
41.91	2.1554	3.7	(3,-2,2)
42.72	2.1164	3.6	(1,0,2)
43.05	2.1011	1.4	(4,4,-3)
44.27	2.0459	6.0	(5,4,-4)

Get direct link

Energy Properties

Formation Energy/atom

-1.50394

eV/atom

Energy/atom

-6.74352

eV/atom

Energy above Hull

0.1179

eV/atom

Uncorrected Energy

-5.7667

eV/atom

Volume/atom

11.66

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

53.1182

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.099070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.565

Element Family

Metalloid-Nonmetal

Solute Fraction

0.435

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9772

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1247

J/mol·K

Ω Parameter

9.0773

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

49.070%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0189

smaller = more stable mixing

VEC

4.522

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.508

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8895

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.394

Family

O-rich Multi-Component

Matrix Element

O · 0.565

Related Tasks

Related computation task IDs (2)

aaabzkzx aaaecxzr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-781012

Reference Citation

The crystal structure and related material properties of Na4Fe6O13 were obtained from the Materials Project database (MP-ID: mp-781012, 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_Na4Fe6O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.14725783
_cell_length_b   11.14725783
_cell_length_c   11.14725783
_cell_angle_alpha   152.64595960
_cell_angle_beta   121.76277121
_cell_angle_gamma   65.50664527
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na4Fe6O13
_chemical_formula_sum   'Na8 Fe12 O26'
_cell_volume   536.15435142
_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  0.70148200  0.83155700  0.84509900  1.0
  Na  Na1  1  0.54442100  0.66621200  0.87630800  1.0
  Na  Na2  1  0.78990400  0.16621200  0.62179100  1.0
  Na  Na3  1  0.98645800  0.33155700  0.63007500  1.0
  Na  Na4  1  0.01354200  0.64361700  0.34509900  1.0
  Na  Na5  1  0.21009600  0.83188700  0.37630800  1.0
  Na  Na6  1  0.45557900  0.33188700  0.12179100  1.0
  Na  Na7  1  0.29851800  0.14361700  0.13007500  1.0
  Fe  Fe8  1  0.16915100  0.45709700  0.54725600  1.0
  Fe  Fe9  1  0.63434700  0.25693600  0.37390500  1.0
  Fe  Fe10  1  0.45185400  0.05294000  0.39849300  1.0
  Fe  Fe11  1  0.65444700  0.55294000  0.10108700  1.0
  Fe  Fe12  1  0.88303100  0.75693600  0.12258900  1.0
  Fe  Fe13  1  0.09015800  0.87810400  0.04725600  1.0
  Fe  Fe14  1  0.90984200  0.95709700  0.78794600  1.0
  Fe  Fe15  1  0.11696900  0.23955800  0.87390500  1.0
  Fe  Fe16  1  0.34555300  0.44663900  0.89849300  1.0
  Fe  Fe17  1  0.54814600  0.94663900  0.60108700  1.0
  Fe  Fe18  1  0.36565300  0.73955800  0.62258900  1.0
  Fe  Fe19  1  0.83084900  0.37810400  0.28794600  1.0
  O  O20  1  0.00000000  0.68424200  0.68424200  1.0
  O  O21  1  0.00000000  0.18424200  0.18424200  1.0
  O  O22  1  0.27397600  0.63793500  0.64527300  1.0
  O  O23  1  0.26351500  0.12529500  0.31318000  1.0
  O  O24  1  0.49777000  0.49354100  0.49097200  1.0
  O  O25  1  0.54024200  0.15724500  0.40071100  1.0
  O  O26  1  0.47169500  0.65585000  0.03199800  1.0
  O  O27  1  0.76157700  0.51717800  0.75150700  1.0
  O  O28  1  0.76567000  0.01717800  0.25560100  1.0
  O  O29  1  0.62385300  0.15585000  0.68415500  1.0
  O  O30  1  0.75653400  0.65724500  0.11700400  1.0
  O  O31  1  0.00733800  0.87129600  0.14527300  1.0
  O  O32  1  0.18788600  0.54966600  0.81318000  1.0
  O  O33  1  0.00256900  0.99354100  0.49577200  1.0
  O  O34  1  0.99743100  0.49320200  0.99097200  1.0
  O  O35  1  0.81211400  0.62529500  0.36178000  1.0
  O  O36  1  0.99266200  0.13793500  0.86395800  1.0
  O  O37  1  0.24346600  0.36047000  0.90071100  1.0
  O  O38  1  0.37614700  0.06030200  0.53199800  1.0
  O  O39  1  0.23433000  0.48993100  0.25150700  1.0
  O  O40  1  0.23842300  0.98993100  0.75560100  1.0
  O  O41  1  0.52830500  0.56030200  0.18415500  1.0
  O  O42  1  0.45975800  0.86047000  0.61700400  1.0
  O  O43  1  0.50223000  0.99320200  0.99577200  1.0
  O  O44  1  0.73648500  0.04966600  0.86178000  1.0
  O  O45  1  0.72602400  0.37129600  0.36395800  1.0

Get direct link