NaIO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-662702 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

NaIO4

MP-ID

mp-662702

Elements

Sites

Density

3.7861

g/cm³

Volume

187.62

Å³

Cell a

5.4967

Cell b

5.5247

Cell c

7.2865

α Angle

112.01

β Angle

111.81

γ Angle

90.49

Space Group

Point Group

Crystal System

Triclinic

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
17.58	5.0458	85.2	(0,1,0)
17.59	5.0411	77.7	(0,1,-1)
17.64	5.0273	76.9	(1,0,0)
17.68	5.0168	80.8	(1,0,-1)
26.96	3.3076	100.0	(1,-1,1)
26.98	3.3043	98.9	(1,-1,-1)
26.98	3.3042	30.0	(0,1,1)
27.01	3.3007	33.4	(1,0,1)
27.02	3.3003	33.6	(0,1,-2)
27.09	3.2918	31.6	(1,0,-2)
27.10	3.2900	98.6	(1,1,0)
27.17	3.2816	97.9	(1,1,-2)
28.90	3.0893	79.2	(0,0,2)
32.41	2.7622	21.9	(0,2,-1)
32.58	2.7482	21.6	(2,0,-1)
37.02	2.4284	12.2	(1,-2,1)
37.02	2.4283	11.0	(1,-2,0)
37.12	2.4221	5.8	(2,-1,0)
37.15	2.4203	5.6	(2,-1,-1)
37.26	2.4135	5.2	(1,2,-1)
37.29	2.4113	6.4	(1,2,-2)
37.36	2.4067	12.4	(2,1,-1)
37.41	2.4039	10.7	(2,1,-2)
39.94	2.2571	11.2	(0,1,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.77846

eV/atom

Energy/atom

-4.55472

eV/atom

Energy above Hull

0.3204

eV/atom

Uncorrected Energy

-4.0967

eV/atom

Volume/atom

15.64

Å³

c/a Ratio

1.3256

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0026

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021330

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.362%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9224

smaller = more stable mixing

VEC

3.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.346

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (2)

aaacbimi aaadxoag

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-662702

Reference Citation

The crystal structure and related material properties of NaIO4 were obtained from the Materials Project database (MP-ID: mp-662702, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_NaIO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49669100
_cell_length_b   5.52469502
_cell_length_c   7.28649921
_cell_angle_alpha   112.01449952
_cell_angle_beta   111.81203114
_cell_angle_gamma   90.48998712
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaIO4
_chemical_formula_sum   'Na2 I2 O8'
_cell_volume   187.62336641
_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  0.87058900  0.11211500  0.73737600  1.0
  Na  Na1  1  0.11672600  0.86882400  0.23537800  1.0
  I  I2  1  0.32669000  0.57415100  0.65274900  1.0
  I  I3  1  0.58008300  0.33152200  0.15407300  1.0
  O  O4  1  0.51261600  0.73481200  0.53687600  1.0
  O  O5  1  0.06724000  0.73900700  0.50874200  1.0
  O  O6  1  0.75406100  0.44385300  0.01149700  1.0
  O  O7  1  0.26778500  0.07294800  0.01070300  1.0
  O  O8  1  0.03156400  0.29391600  0.54470300  1.0
  O  O9  1  0.30360700  0.51579200  0.04363700  1.0
  O  O10  1  0.44010700  0.25988500  0.51388700  1.0
  O  O11  1  0.74765700  0.03691300  0.04265500  1.0

Get direct link