NaCr2O4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-755611 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

NaCr2O4

MP-ID

mp-755611

Elements

Sites

Density

3.8927

g/cm³

Volume

162.94

Å³

Cell a

6.1307

Cell b

6.1307

Cell c

6.1307

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3m

Point Group

m-3m

Crystal System

Cubic

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 16)

2θ	d (Å)	I	hkl
17.72	5.0057	100.0	(1,1,1)
29.13	3.0654	14.0	(2,1,1)
34.30	2.6142	93.7	(2,2,1)
35.88	2.5029	14.2	(2,2,2)
41.67	2.1675	56.9	(2,2,0)
45.61	1.9891	3.1	(3,2,2)
51.65	1.7698	2.7	(3,3,2)
55.04	1.6686	45.9	(3,3,3)
60.40	1.5327	53.6	(4,2,2)
63.48	1.4655	12.1	(4,2,1)
71.33	1.3222	10.4	(4,4,3)
72.29	1.3071	9.9	(4,4,2)
76.05	1.2514	7.6	(4,4,4)
78.84	1.2141	6.8	(4,4,1)
83.42	1.1586	2.5	(5,4,3)
86.15	1.1288	13.6	(5,4,4)

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Energy Properties

Formation Energy/atom

-2.12637

eV/atom

Energy/atom

-7.90346

eV/atom

Energy above Hull

0.0913

eV/atom

Uncorrected Energy

-6.9398

eV/atom

Volume/atom

11.64

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.061370

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

0.475

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (3)

aaabwyqx aaadupdx aaaefpdr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-755611

Reference Citation

The crystal structure and related material properties of NaCr2O4 were obtained from the Materials Project database (MP-ID: mp-755611, 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_NaCr2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13072186
_cell_length_b   6.13072186
_cell_length_c   6.13072186
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCr2O4
_chemical_formula_sum   'Na2 Cr4 O8'
_cell_volume   162.93704740
_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  0.75000000  0.75000000  0.75000000  1.0
  Na  Na1  1  0.50000000  0.50000000  0.50000000  1.0
  Cr  Cr2  1  0.62500000  0.12500000  0.12500000  1.0
  Cr  Cr3  1  0.12500000  0.12500000  0.12500000  1.0
  Cr  Cr4  1  0.12500000  0.62500000  0.12500000  1.0
  Cr  Cr5  1  0.12500000  0.12500000  0.62500000  1.0
  O  O6  1  0.93695000  0.35435000  0.35435000  1.0
  O  O7  1  0.89565000  0.89565000  0.31305000  1.0
  O  O8  1  0.35435000  0.93695000  0.35435000  1.0
  O  O9  1  0.35435000  0.35435000  0.35435000  1.0
  O  O10  1  0.89565000  0.89565000  0.89565000  1.0
  O  O11  1  0.89565000  0.31305000  0.89565000  1.0
  O  O12  1  0.35435000  0.35435000  0.93695000  1.0
  O  O13  1  0.31305000  0.89565000  0.89565000  1.0

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