Ti2ZnN

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1014227 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Ti2ZnN

MP-ID

mp-1014227

Elements

Sites

Density

5.7550

g/cm³

Volume

101.07

Å³

Cell a

8.2516

Cell b

8.2516

Cell c

4.1506

α Angle

90.00

β Angle

90.00

γ Angle

159.04

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
10.90	8.1140	8.6	(1,-1,0)
21.91	4.0570	6.2	(2,-2,0)
30.29	2.9512	23.2	(1,0,0)
30.82	2.9012	3.3	(2,-2,1)
33.12	2.7047	1.6	(3,-3,0)
34.17	2.6244	7.8	(2,-1,0)
37.39	2.4052	73.5	(1,0,1)
39.78	2.2660	100.0	(3,-3,1)
40.67	2.2182	33.7	(2,-1,1)
40.96	2.2035	63.0	(3,-2,0)
43.61	2.0753	55.4	(0,0,2)
45.09	2.0106	1.2	(1,-1,2)
46.67	1.9463	26.7	(3,-2,1)
49.32	1.8476	1.4	(2,-2,2)
49.69	1.8347	14.6	(4,-3,0)
50.05	1.8225	7.5	(4,-4,1)
54.02	1.6976	8.8	(1,0,2)
54.70	1.6781	2.1	(4,-3,1)
56.54	1.6278	4.0	(2,-1,2)
59.84	1.5456	3.6	(5,-4,0)
61.34	1.5114	2.0	(5,-5,1)
61.37	1.5108	33.1	(3,-2,2)
61.83	1.5006	17.7	(1,1,0)
64.31	1.4484	3.2	(5,-4,1)

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Energy Properties

Formation Energy/atom

-1.15288

eV/atom

Energy/atom

-7.50014

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.1476

eV/atom

Volume/atom

12.63

Å³

c/a Ratio

0.5030

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

147.640

GPa

G_VRH

95.909

GPa

Young's Modulus E

236.513

GPa

Poisson Ratio ν

0.233

Pugh Ratio K/G

1.539

Vickers Hardness Est.

14.427

GPa

Ductility

Ductile

Anisotropy

0.264

Lame λ

83.701

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

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

0.1008

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.680%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6352

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-99.455

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.674

Family

Ti-based Alloy

Matrix Element

Ti · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2640

Homogeneous Poisson ν

0.2330

Debye Temperature

578.1

Sound Velocity

4,523.3

m/s

Homogeneity

0.2330

Related Tasks

Related computation task IDs (5)

aaadoeda aaadvqyu aaaemtrk aaaeqcmg aaafbetb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1014227

Reference Citation

The crystal structure and related material properties of Ti2ZnN were obtained from the Materials Project database (MP-ID: mp-1014227, 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_Ti2ZnN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.25156571
_cell_length_b   8.25156571
_cell_length_c   4.15054872
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   159.04373341
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2ZnN
_chemical_formula_sum   'Ti4 Zn2 N2'
_cell_volume   101.07478966
_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
  Ti  Ti0  1  0.78877523  0.21122477  0.25000000  1.0
  Ti  Ti1  1  0.21122477  0.78877523  0.75000000  1.0
  Ti  Ti2  1  0.61159859  0.38840141  0.25000000  1.0
  Ti  Ti3  1  0.38840141  0.61159859  0.75000000  1.0
  Zn  Zn4  1  0.95963042  0.04036958  0.25000000  1.0
  Zn  Zn5  1  0.04036958  0.95963042  0.75000000  1.0
  N  N6  1  0.19952598  0.80047402  0.25000000  1.0
  N  N7  1  0.80047402  0.19952598  0.75000000  1.0

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