NaCr2O4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-759090 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

NaCr2O4

MP-ID

mp-759090

Elements

Sites

Density

4.4322

g/cm³

Volume

286.20

Å³

Cell a

2.9735

Cell b

9.0649

Cell c

10.6180

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
16.70	5.3090	13.0	(0,0,2)
19.38	4.5812	44.5	(0,1,2)
19.59	4.5325	69.1	(0,2,0)
25.85	3.4471	7.7	(0,2,2)
27.05	3.2970	1.8	(0,1,3)
30.77	2.9063	2.8	(0,3,1)
31.24	2.8633	3.1	(1,0,1)
32.09	2.7896	1.2	(0,2,3)
32.80	2.7304	2.2	(1,1,1)
33.77	2.6545	61.1	(0,0,4)
34.14	2.6261	100.0	(0,3,2)
35.23	2.5475	1.3	(0,1,4)
36.01	2.4942	91.7	(1,1,2)
36.13	2.4862	42.0	(1,2,0)
37.14	2.4208	1.3	(1,2,1)
39.20	2.2981	1.9	(0,3,3)
39.34	2.2906	2.7	(0,2,4)
39.59	2.2767	8.6	(1,0,3)
40.05	2.2516	3.0	(1,2,2)
40.71	2.2163	3.3	(0,4,1)
40.87	2.2081	26.4	(1,1,3)
43.42	2.0843	10.6	(0,4,2)
43.54	2.0784	19.2	(1,3,1)
43.78	2.0676	5.0	(0,1,5)

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Energy Properties

Formation Energy/atom

-2.18064

eV/atom

Energy/atom

-7.95774

eV/atom

Energy above Hull

0.0370

eV/atom

Uncorrected Energy

-6.9940

eV/atom

Volume/atom

10.22

Å³

c/a Ratio

3.5709

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.069880

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

2.5451

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.013%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0263

smaller = more stable mixing

VEC

4.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.208

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.511

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (2)

aaabzdhe aaaefukn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759090

Reference Citation

The crystal structure and related material properties of NaCr2O4 were obtained from the Materials Project database (MP-ID: mp-759090, 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_NaCr2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97350100
_cell_length_b   9.06493400
_cell_length_c   10.61801200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCr2O4
_chemical_formula_sum   'Na4 Cr8 O16'
_cell_volume   286.20416341
_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  0.25000000  0.74316600  0.15278800  1.0
  Na  Na1  1  0.75000000  0.75683400  0.65278800  1.0
  Na  Na2  1  0.25000000  0.24316600  0.34721200  1.0
  Na  Na3  1  0.75000000  0.25683400  0.84721200  1.0
  Cr  Cr4  1  0.25000000  0.56411800  0.38730300  1.0
  Cr  Cr5  1  0.25000000  0.58057700  0.89507400  1.0
  Cr  Cr6  1  0.75000000  0.91942300  0.39507400  1.0
  Cr  Cr7  1  0.75000000  0.93588200  0.88730300  1.0
  Cr  Cr8  1  0.25000000  0.06411800  0.11269700  1.0
  Cr  Cr9  1  0.25000000  0.08057700  0.60492600  1.0
  Cr  Cr10  1  0.75000000  0.41942300  0.10492600  1.0
  Cr  Cr11  1  0.75000000  0.43588200  0.61269700  1.0
  O  O12  1  0.75000000  0.52125600  0.78452300  1.0
  O  O13  1  0.25000000  0.57552600  0.57247200  1.0
  O  O14  1  0.75000000  0.61275100  0.01764800  1.0
  O  O15  1  0.75000000  0.70591600  0.35126200  1.0
  O  O16  1  0.25000000  0.79408400  0.85126200  1.0
  O  O17  1  0.25000000  0.88724900  0.51764800  1.0
  O  O18  1  0.75000000  0.92447400  0.07247200  1.0
  O  O19  1  0.25000000  0.97874400  0.28452300  1.0
  O  O20  1  0.75000000  0.02125600  0.71547700  1.0
  O  O21  1  0.25000000  0.07552600  0.92752800  1.0
  O  O22  1  0.75000000  0.11275100  0.48235200  1.0
  O  O23  1  0.75000000  0.20591600  0.14873800  1.0
  O  O24  1  0.25000000  0.29408400  0.64873800  1.0
  O  O25  1  0.25000000  0.38724900  0.98235200  1.0
  O  O26  1  0.75000000  0.42447400  0.42752800  1.0
  O  O27  1  0.25000000  0.47874400  0.21547700  1.0

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