NaCr4O8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-760012 · Space group: I4/m (#87)

Materials Project API

Basic Information

Formula

NaCr4O8

MP-ID

mp-760012

Elements

Sites

Density

4.1086

g/cm³

Volume

145.08

Å³

Cell a

2.9883

Cell b

7.1455

Cell c

7.1069

α Angle

92.61

β Angle

102.14

γ Angle

77.93

Space Group

I4/m

Point Group

4/m

Crystal System

Tetragonal

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
12.67	6.9875	99.3	(0,1,0)
12.74	6.9480	100.0	(0,0,1)
17.99	4.9312	91.4	(0,1,-1)
18.02	4.9226	90.8	(0,1,1)
25.50	3.4938	12.5	(0,2,0)
25.64	3.4740	11.2	(0,0,2)
28.58	3.1235	92.6	(0,2,-1)
28.62	3.1192	38.1	(0,2,1)
28.68	3.1129	38.9	(0,1,-2)
28.72	3.1086	92.7	(0,1,2)
31.28	2.8599	1.5	(1,1,-1)
31.28	2.8595	1.6	(1,1,0)
36.29	2.4755	63.3	(1,2,-1)
36.30	2.4747	60.2	(1,2,0)
36.34	2.4719	59.6	(1,0,1)
36.36	2.4711	62.7	(1,1,1)
36.44	2.4656	32.5	(0,2,-2)
36.51	2.4613	32.6	(0,2,2)
38.66	2.3292	10.7	(0,3,0)
38.89	2.3160	10.2	(0,0,3)
40.81	2.2113	51.1	(1,2,-2)
40.84	2.2096	13.9	(0,3,-1)
40.84	2.2095	51.5	(1,2,1)
40.89	2.2072	3.3	(0,3,1)

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Energy Properties

Formation Energy/atom

-2.10440

eV/atom

Energy/atom

-8.22268

eV/atom

Energy above Hull

0.0510

eV/atom

Uncorrected Energy

-7.1848

eV/atom

Volume/atom

11.16

Å³

c/a Ratio

2.3782

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.0007

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.062040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1396

J/mol·K

Ω Parameter

4.0880

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.591%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9543

smaller = more stable mixing

VEC

4.385

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.280

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7817

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.560

Family

O-rich Multi-Component

Matrix Element

O · 0.615

Related Tasks

Related computation task IDs (5)

aaadqdvr aaadvdeg aaaeflfr aaaepluy aaafayeb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-760012

Reference Citation

The crystal structure and related material properties of NaCr4O8 were obtained from the Materials Project database (MP-ID: mp-760012, 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_NaCr4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.98833200
_cell_length_b   7.14550558
_cell_length_c   7.10686847
_cell_angle_alpha   92.61469149
_cell_angle_beta   102.13656543
_cell_angle_gamma   77.93005041
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCr4O8
_chemical_formula_sum   'Na1 Cr4 O8'
_cell_volume   145.08211136
_cell_formula_units_Z   1
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  0.50000000  0.00000000  0.00000000  1.0
  Cr  Cr1  1  0.34787500  0.81761300  0.51336300  1.0
  Cr  Cr2  1  0.83523200  0.51325700  0.18372000  1.0
  Cr  Cr3  1  0.16476800  0.48674300  0.81628000  1.0
  Cr  Cr4  1  0.65212500  0.18238700  0.48663700  1.0
  O  O5  1  0.84814000  0.95304500  0.64932600  1.0
  O  O6  1  0.83713200  0.70293900  0.37720400  1.0
  O  O7  1  0.19989700  0.64758200  0.04737600  1.0
  O  O8  1  0.53991500  0.62234700  0.70217600  1.0
  O  O9  1  0.46008500  0.37765300  0.29782400  1.0
  O  O10  1  0.80010300  0.35241800  0.95262400  1.0
  O  O11  1  0.16286800  0.29706100  0.62279600  1.0
  O  O12  1  0.15186000  0.04695500  0.35067400  1.0

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