Na2HfN2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1029309 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Na2HfN2

MP-ID

mp-1029309

Elements

Sites

Density

4.9201

g/cm³

Volume

85.21

Å³

Cell a

3.3108

Cell b

3.3108

Cell c

8.9765

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
9.85	8.9765	100.0	(0,0,0,1)
19.78	4.4883	10.8	(0,0,0,2)
29.86	2.9922	8.3	(0,0,0,3)
31.19	2.8673	11.5	(1,0,-1,0)
32.79	2.7313	32.8	(1,0,-1,1)
37.21	2.4163	31.5	(1,0,-1,2)
40.18	2.2441	3.2	(0,0,0,4)
43.73	2.0702	14.8	(1,0,-1,3)
51.73	1.7672	9.7	(1,0,-1,4)
55.51	1.6554	7.3	(2,-1,-1,0)
56.53	1.6280	7.4	(2,-1,-1,1)
59.52	1.5531	3.7	(2,-1,-1,2)
60.88	1.5216	7.9	(1,0,-1,5)
64.31	1.4485	5.9	(2,-1,-1,3)
65.06	1.4336	1.6	(2,0,-2,0)
65.99	1.4157	4.6	(2,0,-2,1)
68.74	1.3657	5.1	(2,0,-2,2)
70.72	1.3322	3.8	(2,-1,-1,4)
71.07	1.3264	3.7	(1,0,-1,6)
73.21	1.2929	3.2	(2,0,-2,3)
78.61	1.2170	1.4	(2,-1,-1,5)
79.30	1.2081	2.8	(2,0,-2,4)
82.38	1.1706	1.8	(1,0,-1,7)
86.97	1.1203	2.9	(2,0,-2,5)

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Energy Properties

Formation Energy/atom

-0.90679

eV/atom

Energy/atom

-15.01425

eV/atom

Energy above Hull

0.0441

eV/atom

Uncorrected Energy

-6.6054

eV/atom

Volume/atom

17.04

Å³

c/a Ratio

2.7113

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

33.135

GPa

G_VRH

21.646

GPa

Young's Modulus E

53.326

GPa

Poisson Ratio ν

0.232

Pugh Ratio K/G

1.531

Vickers Hardness Est.

4.343

GPa

Ductility

Ductile

Anisotropy

40.965

Lame λ

18.704

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

0.0523

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.396%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9826

smaller = more stable mixing

VEC

3.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-113.077

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.439

Family

Na-rich Multi-Component

Matrix Element

Na · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

40.9650

Homogeneous Poisson ν

0.2320

Debye Temperature

268.8

Sound Velocity

2,323.7

m/s

Homogeneity

0.2320

Related Tasks

Related computation task IDs (5)

aaadcuji aaadmfmc aaadwbjn aaaetcbu aaafxavm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029309

Reference Citation

The crystal structure and related material properties of Na2HfN2 were obtained from the Materials Project database (MP-ID: mp-1029309, 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_Na2HfN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31081397
_cell_length_b   3.31081397
_cell_length_c   8.97651400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999946
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2HfN2
_chemical_formula_sum   'Na2 Hf1 N2'
_cell_volume   85.21340227
_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  0.29172400  1.0
  Na  Na1  1  0.33333300  0.66666700  0.70827600  1.0
  Hf  Hf2  1  0.00000000  0.00000000  0.00000000  1.0
  N  N3  1  0.66666700  0.33333300  0.87261600  1.0
  N  N4  1  0.33333300  0.66666700  0.12738400  1.0

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