Na8N3O

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1020590 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Na8N3O

MP-ID

mp-1020590

Elements

Sites

Density

2.0715

g/cm³

Volume

193.94

Å³

Cell a

5.7883

Cell b

5.7883

Cell c

5.7883

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 10)

2θ	d (Å)	I	hkl
15.31	5.7883	1.3	(1,0,0)
26.67	3.3419	17.1	(1,1,1)
30.90	2.8942	42.8	(2,0,0)
44.26	2.0465	100.0	(2,2,0)
52.43	1.7453	4.7	(3,1,1)
54.95	1.6710	11.4	(2,2,2)
64.38	1.4471	13.4	(4,0,0)
70.98	1.3279	1.4	(3,3,1)
73.11	1.2943	13.0	(4,2,0)
81.46	1.1815	23.2	(4,2,2)

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Energy Properties

Formation Energy/atom

0.02008

eV/atom

Energy/atom

-3.37130

eV/atom

Energy above Hull

0.4989

eV/atom

Uncorrected Energy

-3.3141

eV/atom

Volume/atom

16.16

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015470

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Na · 0.667

Element Family

Alkali-AlkEarth

Solute Fraction

0.333

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8240

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8504

J/mol·K

Ω Parameter

0.0237

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.699%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0466

smaller = more stable mixing

VEC

2.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-77.378

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7500

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.420

Family

Interstitial Alloy

Matrix Element

Na · 0.667

Related Tasks

Related computation task IDs (3)

aaacgcbj aaadvdws aaadxrxw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1020590

Reference Citation

The crystal structure and related material properties of Na8N3O were obtained from the Materials Project database (MP-ID: mp-1020590, 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_Na8N3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78832700
_cell_length_b   5.78832700
_cell_length_c   5.78832700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na8N3O
_chemical_formula_sum   'Na8 N3 O1'
_cell_volume   193.93633015
_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  0.25594900  0.74405100  0.25594900  1.0
  Na  Na1  1  0.74405100  0.25594900  0.25594900  1.0
  Na  Na2  1  0.74405100  0.74405100  0.74405100  1.0
  Na  Na3  1  0.25594900  0.25594900  0.74405100  1.0
  Na  Na4  1  0.25594900  0.74405100  0.74405100  1.0
  Na  Na5  1  0.74405100  0.25594900  0.74405100  1.0
  Na  Na6  1  0.74405100  0.74405100  0.25594900  1.0
  Na  Na7  1  0.25594900  0.25594900  0.25594900  1.0
  N  N8  1  0.00000000  0.50000000  0.00000000  1.0
  N  N9  1  0.50000000  0.00000000  0.00000000  1.0
  N  N10  1  0.00000000  0.00000000  0.50000000  1.0
  O  O11  1  0.50000000  0.50000000  0.50000000  1.0

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