Zr2InN

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1084767 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Zr2InN

MP-ID

mp-1084767

Elements

Sites

Density

7.3850

g/cm³

Volume

139.98

Å³

Cell a

3.2902

Cell b

3.2902

Cell c

14.9312

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
23.84	3.7328	1.4	(0,0,0,4)
31.39	2.8494	20.5	(1,0,-1,0)
31.39	2.8494	10.2	(1,-1,0,0)
33.67	2.6621	1.2	(1,0,-1,2)
36.09	2.4885	31.0	(0,0,0,6)
36.33	2.4728	100.0	(1,0,-1,3)
36.33	2.4728	50.0	(1,-1,0,3)
48.57	1.8743	16.6	(1,0,-1,6)
48.57	1.8743	8.3	(1,-1,0,6)
55.89	1.6451	9.9	(1,1,-2,0)
55.89	1.6451	19.9	(2,-1,-1,0)
65.06	1.4337	17.3	(1,0,-1,9)
65.06	1.4337	8.6	(1,-1,0,9)
65.52	1.4247	2.5	(2,0,-2,0)
65.52	1.4247	1.2	(2,-2,0,0)
68.35	1.3723	9.3	(1,1,-2,6)
68.35	1.3723	18.5	(2,-1,-1,6)
68.51	1.3697	14.8	(2,0,-2,3)
68.51	1.3697	7.4	(2,-2,0,3)
76.57	1.2443	3.8	(0,0,0,12)
77.15	1.2364	3.9	(2,0,-2,6)
77.15	1.2364	2.0	(2,-2,0,6)
85.08	1.1403	2.4	(1,0,-1,12)
85.08	1.1403	1.2	(1,-1,0,12)

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Energy Properties

Formation Energy/atom

-1.24391

eV/atom

Energy/atom

-20.54564

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.5456

eV/atom

Volume/atom

17.50

Å³

c/a Ratio

4.5381

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.500

Element Family

4d-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

0.1220

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.992%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7000

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-84.125

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

Zr-based Alloy

Matrix Element

Zr · 0.500

Related Tasks

Related computation task IDs (5)

aaadmvnr aaadswfx aaaemcea aaaerdyv aaafjkgq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1084767

Reference Citation

The crystal structure and related material properties of Zr2InN were obtained from the Materials Project database (MP-ID: mp-1084767, 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_Zr2InN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29021206
_cell_length_b   3.29021206
_cell_length_c   14.93118155
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99997256
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2InN
_chemical_formula_sum   'Zr4 In2 N2'
_cell_volume   139.98216512
_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
  Zr  Zr0  1  0.33333300  0.66666700  0.41616372  1.0
  Zr  Zr1  1  0.66666700  0.33333300  0.58383628  1.0
  Zr  Zr2  1  0.66666700  0.33333300  0.91616372  1.0
  Zr  Zr3  1  0.33333300  0.66666700  0.08383628  1.0
  In  In4  1  0.33333300  0.66666700  0.75000000  1.0
  In  In5  1  0.66666700  0.33333300  0.25000000  1.0
  N  N6  1  0.00000000  0.00000000  0.50000000  1.0
  N  N7  1  -0.00000000  0.00000000  -0.00000000  1.0

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