Zr3Nb2Si3N

High-Entropy Materials HEA

MP-ID: mp-3294604 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Zr3Nb2Si3N

MP-ID

mp-3294604

Elements

Sites

Density

6.4757

g/cm³

Volume

286.04

Å³

Cell a

7.7998

Cell b

7.7998

Cell c

5.4293

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

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
22.80	3.8999	16.0	(2,-1,-1,0)
26.39	3.3774	11.8	(2,0,-2,0)
26.39	3.3774	5.9	(2,-2,0,0)
28.17	3.1674	26.9	(2,-1,-1,1)
33.00	2.7146	6.1	(0,0,0,2)
35.15	2.5531	46.5	(3,-1,-2,0)
35.64	2.5188	33.7	(1,0,-1,2)
38.98	2.3104	100.0	(3,-1,-2,1)
40.04	2.2516	33.5	(3,0,-3,0)
40.49	2.2280	26.4	(1,1,-2,2)
40.49	2.2280	52.8	(2,-1,-1,2)
42.74	2.1159	1.4	(2,0,-2,2)
46.58	1.9499	2.2	(4,-2,-2,0)
46.58	1.9499	1.1	(2,-4,2,0)
49.68	1.8352	3.8	(4,-2,-2,1)
52.83	1.7331	5.3	(3,0,-3,2)
54.33	1.6887	5.0	(4,0,-4,0)
56.02	1.6416	3.8	(2,-1,-1,3)
58.26	1.5837	7.6	(2,2,-4,2)
58.26	1.5837	15.2	(4,-2,-2,2)
59.67	1.5497	3.5	(5,-2,-3,0)
60.00	1.5419	2.3	(3,1,-4,2)
60.00	1.5419	4.5	(4,-1,-3,2)
62.31	1.4901	10.0	(5,-2,-3,1)

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Energy Properties

Formation Energy/atom

-1.15938

eV/atom

Energy/atom

-18.17800

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.1780

eV/atom

Volume/atom

15.89

Å³

c/a Ratio

0.6961

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

μB

Mag. Ordering

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 · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

0.2511

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.431%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5058

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-82.025

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflro

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294604

Reference Citation

The crystal structure and related material properties of Zr3Nb2Si3N were obtained from the Materials Project database (MP-ID: mp-3294604, 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_Zr3Nb2Si3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.79976664
_cell_length_b   7.79976652
_cell_length_c   5.42924970
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999628
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Nb2Si3N
_chemical_formula_sum   'Zr6 Nb4 Si6 N2'
_cell_volume   286.04454885
_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  0.23622133  0.00000000  0.75000000  1.0
  Zr  Zr1  1  0.76377867  1.00000000  0.25000000  1.0
  Zr  Zr2  1  0.00000000  0.23622133  0.75000000  1.0
  Zr  Zr3  1  1.00000000  0.76377867  0.25000000  1.0
  Zr  Zr4  1  0.76377867  0.76377867  0.75000000  1.0
  Zr  Zr5  1  0.23622133  0.23622133  0.25000000  1.0
  Nb  Nb6  1  0.33333300  0.66666700  0.50000000  1.0
  Nb  Nb7  1  0.66666700  0.33333300  0.50000000  1.0
  Nb  Nb8  1  0.66666700  0.33333300  0.00000000  1.0
  Nb  Nb9  1  0.33333300  0.66666700  0.00000000  1.0
  Si  Si10  1  0.59077807  0.00000000  0.75000000  1.0
  Si  Si11  1  0.40922193  0.00000000  0.25000000  1.0
  Si  Si12  1  0.00000000  0.59077807  0.75000000  1.0
  Si  Si13  1  0.00000000  0.40922193  0.25000000  1.0
  Si  Si14  1  0.40922193  0.40922193  0.75000000  1.0
  Si  Si15  1  0.59077807  0.59077807  0.25000000  1.0
  N  N16  1  0.00000000  0.00000000  0.50000000  1.0
  N  N17  1  0.00000000  0.00000000  0.00000000  1.0

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