Na3FeO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-780695 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Na3FeO4

MP-ID

mp-780695

Elements

Sites

Density

2.9186

g/cm³

Volume

429.69

Å³

Cell a

7.0279

Cell b

7.4457

Cell c

8.2115

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

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
16.07	5.5158	2.0	(0,1,1)
17.35	5.1108	1.3	(1,1,0)
20.47	4.3390	100.0	(1,1,1)
21.64	4.1058	22.0	(0,0,2)
23.90	3.7229	15.1	(0,2,0)
25.35	3.5140	11.7	(2,0,0)
27.61	3.2306	14.2	(2,0,1)
27.87	3.2008	7.2	(1,1,2)
28.08	3.1778	1.5	(2,1,0)
30.16	2.9637	1.5	(2,1,1)
32.46	2.7579	46.2	(0,2,2)
33.57	2.6697	41.5	(2,0,2)
34.92	2.5691	2.6	(0,1,3)
34.95	2.5673	9.7	(1,2,2)
35.12	2.5554	56.6	(2,2,0)
35.73	2.5130	4.4	(2,1,2)
36.84	2.4400	6.9	(2,2,1)
37.27	2.4129	1.4	(1,1,3)
37.87	2.3758	16.9	(0,3,1)
38.47	2.3403	3.6	(1,3,0)
40.06	2.2506	16.5	(1,3,1)
40.36	2.2346	3.8	(3,1,0)
41.83	2.1594	25.2	(2,0,3)
41.90	2.1562	14.5	(3,1,1)

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Energy Properties

Formation Energy/atom

-1.47845

eV/atom

Energy/atom

-5.51433

eV/atom

Energy above Hull

0.0848

eV/atom

Uncorrected Energy

-4.8888

eV/atom

Volume/atom

13.43

Å³

c/a Ratio

1.1684

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.9997

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.027930

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9743

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1005

J/mol·K

Ω Parameter

6.0598

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.616%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1753

smaller = more stable mixing

VEC

3.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.525

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8869

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 · 0.500

Related Tasks

Related computation task IDs (2)

aaabznkq aaadzsrv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780695

Reference Citation

The crystal structure and related material properties of Na3FeO4 were obtained from the Materials Project database (MP-ID: mp-780695, 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…

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Raw CIF Data

# generated using pymatgen
data_Na3FeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.02791300
_cell_length_b   7.44571300
_cell_length_c   8.21153900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3FeO4
_chemical_formula_sum   'Na12 Fe4 O16'
_cell_volume   429.69196088
_cell_formula_units_Z   4
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  0.04337600  0.27011100  0.03694100  1.0
  Na  Na1  1  0.04337600  0.27011100  0.46305900  1.0
  Na  Na2  1  0.17181900  0.04855000  0.75000000  1.0
  Na  Na3  1  0.32818100  0.54855000  0.25000000  1.0
  Na  Na4  1  0.45662400  0.77011100  0.53694100  1.0
  Na  Na5  1  0.45662400  0.77011100  0.96305900  1.0
  Na  Na6  1  0.54337600  0.22988900  0.03694100  1.0
  Na  Na7  1  0.54337600  0.22988900  0.46305900  1.0
  Na  Na8  1  0.67181900  0.45145000  0.75000000  1.0
  Na  Na9  1  0.82818100  0.95145000  0.25000000  1.0
  Na  Na10  1  0.95662400  0.72988900  0.53694100  1.0
  Na  Na11  1  0.95662400  0.72988900  0.96305900  1.0
  Fe  Fe12  1  0.21669100  0.50321600  0.75000000  1.0
  Fe  Fe13  1  0.28330900  0.00321600  0.25000000  1.0
  Fe  Fe14  1  0.71669100  0.99678400  0.75000000  1.0
  Fe  Fe15  1  0.78330900  0.49678400  0.25000000  1.0
  O  O16  1  0.00009800  0.38781400  0.75000000  1.0
  O  O17  1  0.17959800  0.95476300  0.06192500  1.0
  O  O18  1  0.17959800  0.95476300  0.43807500  1.0
  O  O19  1  0.19857300  0.73911900  0.75000000  1.0
  O  O20  1  0.30142700  0.23911900  0.25000000  1.0
  O  O21  1  0.32040200  0.45476300  0.56192500  1.0
  O  O22  1  0.32040200  0.45476300  0.93807500  1.0
  O  O23  1  0.49990200  0.88781400  0.25000000  1.0
  O  O24  1  0.50009800  0.11218600  0.75000000  1.0
  O  O25  1  0.67959800  0.54523700  0.06192500  1.0
  O  O26  1  0.67959800  0.54523700  0.43807500  1.0
  O  O27  1  0.69857300  0.76088100  0.75000000  1.0
  O  O28  1  0.80142700  0.26088100  0.25000000  1.0
  O  O29  1  0.82040200  0.04523700  0.56192500  1.0
  O  O30  1  0.82040200  0.04523700  0.93807500  1.0
  O  O31  1  0.99990200  0.61218600  0.25000000  1.0

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