Na4CrO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-754970 · Space group: Cc (#9)

Materials Project API

Basic Information

Formula

Na4CrO3

MP-ID

mp-754970

Elements

Sites

Density

2.5408

g/cm³

Volume

250.91

Å³

Cell a

5.8323

Cell b

6.1757

Cell c

8.8216

α Angle

66.94

β Angle

90.00

γ Angle

61.82

Space Group

Point Group

Crystal System

Monoclinic

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
17.72	5.0056	19.2	(1,1,0)
18.19	4.8767	17.8	(0,1,0)
18.70	4.7463	31.2	(1,1,1)
21.76	4.0835	54.5	(0,1,2)
22.50	3.9513	15.0	(0,0,2)
23.10	3.8503	17.3	(1,1,-1)
25.33	3.5159	32.0	(1,0,-2)
28.99	3.0799	13.6	(1,2,1)
30.66	2.9161	1.4	(2,1,0)
30.83	2.9005	2.9	(1,2,2)
31.50	2.8397	2.2	(1,2,0)
31.90	2.8058	12.2	(1,1,-2)
32.73	2.7358	3.7	(2,1,1)
33.53	2.6727	40.1	(0,2,2)
34.68	2.5869	100.0	(1,0,-3)
35.01	2.5630	2.9	(0,1,-2)
35.05	2.5600	47.9	(2,2,1)
35.05	2.5600	47.9	(2,0,-1)
36.42	2.4668	3.6	(1,2,3)
36.86	2.4383	3.5	(0,2,0)
37.59	2.3931	78.5	(1,2,-1)
37.91	2.3731	2.1	(2,2,2)
37.91	2.3731	2.1	(2,0,-2)
40.96	2.2033	5.6	(0,1,4)

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Energy Properties

Formation Energy/atom

-1.50360

eV/atom

Energy/atom

-5.23657

eV/atom

Energy above Hull

0.1590

eV/atom

Uncorrected Energy

-4.7291

eV/atom

Volume/atom

15.68

Å³

c/a Ratio

1.5126

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.1768

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016650

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Na · 0.500

Element Family

Alkali-AlkEarth

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

1.1467

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.366%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1675

smaller = more stable mixing

VEC

2.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.381

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8869

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.364

Family

Na-rich Multi-Component

Matrix Element

Na · 0.500

Related Tasks

Related computation task IDs (1)

aaaecqff

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-754970

Reference Citation

The crystal structure and related material properties of Na4CrO3 were obtained from the Materials Project database (MP-ID: mp-754970, 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_Na4CrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83226900
_cell_length_b   6.17568964
_cell_length_c   8.82163278
_cell_angle_alpha   66.93642863
_cell_angle_beta   90.00000000
_cell_angle_gamma   61.82307161
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na4CrO3
_chemical_formula_sum   'Na8 Cr2 O6'
_cell_volume   250.90629384
_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  0.94793300  0.78103800  0.94746500  1.0
  Na  Na1  1  0.27103000  0.78103800  0.44746400  1.0
  Na  Na2  1  0.84718600  0.60713900  0.62757600  1.0
  Na  Na3  1  0.50772600  0.38284300  0.85047700  1.0
  Na  Na4  1  0.54567600  0.60713900  0.12757600  1.0
  Na  Na5  1  0.10943200  0.38284300  0.35047700  1.0
  Na  Na6  1  0.74024600  0.21989300  0.53280500  1.0
  Na  Na7  1  0.03986100  0.21989300  0.03280500  1.0
  Cr  Cr8  1  0.32984500  0.04168500  0.74011100  1.0
  Cr  Cr9  1  0.62847000  0.04168500  0.24011100  1.0
  O  O10  1  0.63333000  0.70605700  0.84654800  1.0
  O  O11  1  0.66061200  0.70605700  0.34654800  1.0
  O  O12  1  0.33372700  0.35045500  0.61320900  1.0
  O  O13  1  0.01264900  0.12577100  0.79417800  1.0
  O  O14  1  0.31581800  0.35045500  0.11320900  1.0
  O  O15  1  0.86158100  0.12577100  0.29417800  1.0

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