Zr2NiAs2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-8786 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Zr2NiAs2

MP-ID

mp-8786

Elements

Sites

Density

7.4166

g/cm³

Volume

175.08

Å³

Cell a

3.9084

Cell b

3.9084

Cell c

13.2347

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
13.38	6.6174	4.6	(0,0,0,2)
26.95	3.3087	1.3	(0,0,0,4)
27.19	3.2792	2.0	(1,-1,0,1)
27.19	3.2792	3.9	(1,0,-1,1)
29.65	3.0134	1.4	(1,-1,0,2)
29.65	3.0134	2.8	(1,0,-1,2)
33.37	2.6854	100.0	(1,0,-1,3)
38.03	2.3660	61.2	(1,0,-1,4)
40.91	2.2058	5.1	(0,0,0,6)
43.40	2.0851	18.4	(1,0,-1,5)
46.47	1.9542	25.3	(1,-2,1,0)
46.47	1.9542	50.7	(2,-1,-1,0)
49.31	1.8480	7.0	(1,0,-1,6)
55.55	1.6543	12.1	(0,0,0,8)
55.69	1.6506	2.8	(1,-1,0,7)
55.69	1.6506	1.4	(1,0,-1,7)
58.40	1.5801	6.4	(2,-2,0,3)
58.40	1.5801	12.8	(2,0,-2,3)
61.55	1.5067	4.7	(2,-2,0,4)
61.55	1.5067	4.7	(0,2,-2,4)
61.55	1.5067	4.7	(2,0,-2,4)
63.61	1.4627	5.2	(2,-1,-1,6)
63.61	1.4627	2.6	(1,1,-2,6)
65.46	1.4258	1.8	(2,-2,0,5)

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Energy Properties

Formation Energy/atom

-1.00839

eV/atom

Energy/atom

-7.45155

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.5236

eV/atom

Volume/atom

17.51

Å³

c/a Ratio

3.3863

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

138.277

GPa

G_VRH

68.334

GPa

Young's Modulus E

176.009

GPa

Poisson Ratio ν

0.288

Pugh Ratio K/G

2.024

Vickers Hardness Est.

7.379

GPa

Ductility

Brittle

Anisotropy

0.446

Lame λ

92.721

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.400

Element Family

4d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

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

0.9133

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.457%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3852

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.680

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.580

Family

Zr-rich Multi-Component

Matrix Element

Zr · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4460

Homogeneous Poisson ν

0.2880

Debye Temperature

455.9

Sound Velocity

3,385.3

m/s

Homogeneity

0.2880

Related Tasks

Related computation task IDs (5)

aaadnaqq aaadswwc aaaemeyo aaaetosk aaafcpmn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8786

Reference Citation

The crystal structure and related material properties of Zr2NiAs2 were obtained from the Materials Project database (MP-ID: mp-8786, 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_Zr2NiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.90834934
_cell_length_b   3.90834970
_cell_length_c   13.23469965
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001391
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NiAs2
_chemical_formula_sum   'Zr4 Ni2 As4'
_cell_volume   175.07794926
_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  0.66666700  0.33333300  0.38778090  1.0
  Zr  Zr1  1  0.33333300  0.66666700  0.88778090  1.0
  Zr  Zr2  1  0.33333300  0.66666700  0.61221910  1.0
  Zr  Zr3  1  0.66666700  0.33333300  0.11221910  1.0
  Ni  Ni4  1  -0.00000000  -0.00000000  0.75000000  1.0
  Ni  Ni5  1  -0.00000000  -0.00000000  0.25000000  1.0
  As  As6  1  0.33333300  0.66666700  0.25000000  1.0
  As  As7  1  -0.00000000  -0.00000000  -0.00000000  1.0
  As  As8  1  -0.00000000  -0.00000000  0.50000000  1.0
  As  As9  1  0.66666700  0.33333300  0.75000000  1.0

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