NaCrN2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1029407 · Space group: I-42d (#122)

Materials Project API

Basic Information

Formula

NaCrN2

MP-ID

mp-1029407

Elements

Sites

Density

3.2593

g/cm³

Volume

104.95

Å³

Cell a

5.4260

Cell b

5.0805

Cell c

8.1315

α Angle

90.00

β Angle

138.53

γ Angle

117.93

Space Group

I-42d

Point Group

-42m

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
20.61	4.3091	50.7	(0,0,1)
20.61	4.3088	50.7	(1,-1,-1)
20.61	4.3087	50.6	(1,0,-1)
20.61	4.3085	50.6	(0,1,-1)
33.28	2.6925	99.9	(0,1,-2)
33.28	2.6924	100.0	(2,-1,-2)
33.28	2.6921	100.0	(1,-1,-2)
33.29	2.6917	99.9	(1,1,-2)
35.33	2.5405	50.2	(1,0,0)
35.33	2.5403	50.2	(1,-2,0)
37.61	2.3916	1.6	(1,0,-3)
37.61	2.3915	1.6	(2,-1,-3)
37.61	2.3914	1.6	(1,1,-3)
37.61	2.3914	1.6	(2,0,-3)
41.25	2.1888	2.5	(1,-1,1)
41.25	2.1887	2.5	(2,-1,-1)
41.25	2.1886	2.5	(2,-2,-1)
41.25	2.1886	2.5	(1,-2,1)
41.26	2.1881	2.5	(0,1,1)
41.26	2.1880	2.5	(1,-2,-1)
41.26	2.1880	2.5	(1,1,-1)
41.26	2.1879	2.5	(0,2,-1)
44.57	2.0329	18.0	(2,0,-4)
50.82	1.7967	27.9	(2,-2,0)

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Energy Properties

Formation Energy/atom

-0.56900

eV/atom

Energy/atom

-7.48683

eV/atom

Energy above Hull

0.0463

eV/atom

Uncorrected Energy

-9.7400

eV/atom

Volume/atom

13.12

Å³

c/a Ratio

1.4986

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9999

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.019060

μB/Å³

Elastic Properties

K_VRH

87.392

GPa

G_VRH

88.233

GPa

Young's Modulus E

198.048

GPa

Poisson Ratio ν

0.122

Pugh Ratio K/G

0.990

Vickers Hardness Est.

24.803

GPa

Ductility

Ductile

Anisotropy

-4.266

Lame λ

28.570

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.0581

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.519%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9099

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-99.653

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.438

Family

Interstitial Alloy

Matrix Element

N · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-4.2660

Homogeneous Poisson ν

0.1220

Debye Temperature

719.3

Sound Velocity

5,699.5

m/s

Homogeneity

0.1220

Related Tasks

Related computation task IDs (5)

aaadokfo aaadvvwh aaaemsrz aaaepzii aaafbgqr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029407

Reference Citation

The crystal structure and related material properties of NaCrN2 were obtained from the Materials Project database (MP-ID: mp-1029407, 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_NaCrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42597825
_cell_length_b   5.08053544
_cell_length_c   8.13147185
_cell_angle_alpha   89.99564162
_cell_angle_beta   138.52876409
_cell_angle_gamma   117.93112071
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCrN2
_chemical_formula_sum   'Na2 Cr2 N4'
_cell_volume   104.95173022
_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  0.99997231  0.50011598  0.74998624  1.0
  Na  Na1  1  -0.00000853  0.00013032  0.49998118  1.0
  Cr  Cr2  1  -0.00017719  0.49989196  0.24990135  1.0
  Cr  Cr3  1  0.99986612  -0.00016013  -0.00010634  1.0
  N  N4  1  0.50050982  0.11222564  0.12531788  1.0
  N  N5  1  0.50010416  0.88793300  0.62492972  1.0
  N  N6  1  0.27590690  0.38795819  0.26296849  1.0
  N  N7  1  0.72382542  0.61190404  -0.01297952  1.0

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