Na3IrN2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1029569 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Na3IrN2

MP-ID

mp-1029569

Elements

Sites

Density

4.2535

g/cm³

Volume

451.60

Å³

Cell a

7.0313

Cell b

7.7314

Cell c

11.0542

α Angle

48.72

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

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
16.08	5.5123	1.3	(0,1,2)
16.52	5.3670	1.1	(1,0,1)
17.06	5.1985	22.6	(1,1,1)
19.82	4.4789	100.0	(1,1,0)
20.47	4.3381	86.5	(1,1,2)
21.39	4.1537	31.7	(0,0,2)
23.04	3.8603	41.8	(0,2,2)
25.33	3.5156	18.2	(2,0,0)
27.00	3.3028	5.0	(1,1,-1)
27.55	3.2377	17.3	(2,0,1)
27.97	3.1903	3.8	(1,1,3)
28.01	3.1857	1.7	(1,2,1)
30.15	2.9641	3.2	(2,1,2)
30.78	2.9051	23.8	(0,2,0)
32.49	2.7561	25.5	(0,2,4)
33.39	2.6835	45.2	(2,0,2)
33.81	2.6514	2.5	(0,1,-2)
34.51	2.5993	39.9	(2,2,2)
35.00	2.5639	1.2	(0,1,4)
35.83	2.5062	9.0	(2,2,1)
35.99	2.4958	3.9	(0,3,2)
36.21	2.4809	15.9	(1,1,-2)
36.59	2.4559	9.2	(2,2,3)
37.20	2.4167	4.8	(1,3,3)

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Energy Properties

Formation Energy/atom

-0.03515

eV/atom

Energy/atom

-13.58671

eV/atom

Energy above Hull

0.0391

eV/atom

Uncorrected Energy

-4.9189

eV/atom

Volume/atom

18.82

Å³

c/a Ratio

1.5722

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.4782

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Na · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.0602

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.321%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9569

smaller = more stable mixing

VEC

3.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-92.578

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.492

Family

Interstitial Alloy

Matrix Element

Na · 0.500

Related Tasks

Related computation task IDs (2)

aaacgpdf aaadzodu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029569

Reference Citation

The crystal structure and related material properties of Na3IrN2 were obtained from the Materials Project database (MP-ID: mp-1029569, 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_Na3IrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.03127800
_cell_length_b   7.73134600
_cell_length_c   11.05423098
_cell_angle_alpha   48.72186614
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3IrN2
_chemical_formula_sum   'Na12 Ir4 N8'
_cell_volume   451.60227563
_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  0.01023600  0.85761100  0.94530000  1.0
  Na  Na1  1  0.51023600  0.14238900  0.55470000  1.0
  Na  Na2  1  0.98976400  0.14238900  0.05470000  1.0
  Na  Na3  1  0.48976400  0.85761100  0.44530000  1.0
  Na  Na4  1  0.48174900  0.80545800  0.95839300  1.0
  Na  Na5  1  0.98174900  0.19454200  0.54160700  1.0
  Na  Na6  1  0.51825100  0.19454200  0.04160700  1.0
  Na  Na7  1  0.01825100  0.80545800  0.45839300  1.0
  Na  Na8  1  0.27006400  0.33536900  0.75854000  1.0
  Na  Na9  1  0.77006400  0.66463100  0.74146000  1.0
  Na  Na10  1  0.72993600  0.66463100  0.24146000  1.0
  Na  Na11  1  0.22993600  0.33536900  0.25854000  1.0
  Ir  Ir12  1  0.20203800  0.73807300  0.75181800  1.0
  Ir  Ir13  1  0.70203800  0.26192700  0.74818200  1.0
  Ir  Ir14  1  0.79796200  0.26192700  0.24818200  1.0
  Ir  Ir15  1  0.29796200  0.73807300  0.25181800  1.0
  N  N16  1  0.75159300  0.03915400  0.95897900  1.0
  N  N17  1  0.25159300  0.96084600  0.54102100  1.0
  N  N18  1  0.24840700  0.96084600  0.04102100  1.0
  N  N19  1  0.74840700  0.03915400  0.45897900  1.0
  N  N20  1  0.56577500  0.45956900  0.54863400  1.0
  N  N21  1  0.06577500  0.54043100  0.95136600  1.0
  N  N22  1  0.43422500  0.54043100  0.45136600  1.0
  N  N23  1  0.93422500  0.45956900  0.04863400  1.0

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