Na2ZrN2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1029316 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Na2ZrN2

MP-ID

mp-1029316

Elements

Sites

Density

3.1631

g/cm³

Volume

86.73

Å³

Cell a

3.3573

Cell b

3.3573

Cell c

8.8855

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

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 24)

2θ	d (Å)	I	hkl
9.95	8.8855	100.0	(0,0,0,1)
19.99	4.4428	4.8	(0,0,0,2)
30.17	2.9618	8.1	(0,0,0,3)
30.75	2.9075	6.0	(1,0,-1,0)
32.40	2.7633	30.8	(1,0,-1,1)
36.95	2.4328	37.7	(1,0,-1,2)
40.61	2.2214	2.6	(0,0,0,4)
43.62	2.0749	4.6	(1,-1,0,3)
43.62	2.0749	9.2	(1,0,-1,3)
51.79	1.7652	9.4	(1,0,-1,4)
54.68	1.6786	10.2	(2,-1,-1,0)
55.73	1.6495	6.6	(2,-1,-1,1)
58.80	1.5703	1.6	(2,-1,-1,2)
61.12	1.5163	8.4	(1,0,-1,5)
63.73	1.4604	5.8	(2,-1,-1,3)
65.01	1.4347	4.1	(2,0,-2,1)
67.83	1.3817	5.6	(2,0,-2,2)
70.29	1.3393	3.2	(2,-1,-1,4)
71.49	1.3196	2.8	(1,0,-1,6)
72.42	1.3050	2.7	(2,0,-2,3)
74.79	1.2694	1.1	(0,0,0,7)
78.66	1.2164	2.5	(2,0,-2,4)
83.01	1.1633	1.0	(1,0,-1,7)
86.49	1.1252	3.0	(2,0,-2,5)

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Energy Properties

Formation Energy/atom

-0.84524

eV/atom

Energy/atom

-10.47237

eV/atom

Energy above Hull

0.0489

eV/atom

Uncorrected Energy

-6.2300

eV/atom

Volume/atom

17.35

Å³

c/a Ratio

2.6466

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

39.380

GPa

G_VRH

24.691

GPa

Young's Modulus E

61.268

GPa

Poisson Ratio ν

0.241

Pugh Ratio K/G

1.595

Vickers Hardness Est.

4.559

GPa

Ductility

Ductile

Anisotropy

12.306

Lame λ

22.919

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Na · 0.400

Element Family

Alkali-AlkEarth

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.0450

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.408%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9793

smaller = more stable mixing

VEC

3.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-116.678

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.435

Family

Na-rich Multi-Component

Matrix Element

Na · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

12.3060

Homogeneous Poisson ν

0.2410

Debye Temperature

356.3

Sound Velocity

3,098.4

m/s

Homogeneity

0.2410

Related Tasks

Related computation task IDs (5)

aaadbwyh aaadmfjh aaadwbhi aaaesmvw aaafxavi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029316

Reference Citation

The crystal structure and related material properties of Na2ZrN2 were obtained from the Materials Project database (MP-ID: mp-1029316, 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_Na2ZrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35728603
_cell_length_b   3.35728603
_cell_length_c   8.88552000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000062
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ZrN2
_chemical_formula_sum   'Na2 Zr1 N2'
_cell_volume   86.73415759
_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  0.66666700  0.33333300  0.29326800  1.0
  Na  Na1  1  0.33333300  0.66666700  0.70673200  1.0
  Zr  Zr2  1  0.00000000  0.00000000  0.00000000  1.0
  N  N3  1  0.66666700  0.33333300  0.86862600  1.0
  N  N4  1  0.33333300  0.66666700  0.13137400  1.0

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