Zr9Nb4Ni

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293774 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Zr9Nb4Ni

MP-ID

mp-3293774

Elements

Sites

Density

7.0006

g/cm³

Volume

593.64

Å³

Cell a

8.9786

Cell b

8.9786

Cell c

8.5032

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
11.38	7.7757	11.9	(1,-1,0,0)
11.38	7.7756	11.8	(1,0,-1,0)
11.38	7.7756	11.8	(0,1,-1,0)
20.89	4.2516	8.2	(0,0,0,2)
23.85	3.7304	1.2	(1,-1,0,2)
23.85	3.7304	1.2	(1,0,-1,2)
23.85	3.7304	1.2	(0,1,-1,2)
25.19	3.5358	3.2	(2,-2,0,1)
25.19	3.5358	3.3	(2,0,-2,1)
25.19	3.5357	3.3	(0,2,-2,1)
30.41	2.9390	8.2	(3,-2,-1,0)
30.41	2.9389	8.3	(2,-3,1,0)
30.41	2.9389	8.2	(3,-1,-2,0)
30.41	2.9389	8.2	(1,-3,2,0)
30.42	2.9389	8.3	(2,1,-3,0)
30.42	2.9389	8.3	(1,2,-3,0)
31.17	2.8691	12.8	(2,-2,0,2)
31.17	2.8691	12.9	(2,0,-2,2)
31.17	2.8691	12.9	(0,2,-2,2)
32.23	2.7777	1.8	(3,-2,-1,1)
32.23	2.7777	1.8	(2,-3,1,1)
32.23	2.7777	1.8	(3,-1,-2,1)
32.23	2.7777	1.8	(1,-3,2,1)
32.23	2.7777	1.8	(2,1,-3,1)

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Energy Properties

Formation Energy/atom

-0.07638

eV/atom

Energy/atom

-22.62396

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.6240

eV/atom

Volume/atom

21.20

Å³

c/a Ratio

0.9471

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0077

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.643

Element Family

4d-TM

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8305

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.9045

J/mol·K

Ω Parameter

1.8475

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.691%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1755

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.510

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7559

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfklq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293774

Reference Citation

The crystal structure and related material properties of Zr9Nb4Ni were obtained from the Materials Project database (MP-ID: mp-3293774, 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_Zr9Nb4Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.97860431
_cell_length_b   8.97856236
_cell_length_c   8.50315438
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00129748
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr9Nb4Ni
_chemical_formula_sum   'Zr18 Nb8 Ni2'
_cell_volume   593.63657872
_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  0.20247058  0.79748096  0.44107083  1.0
  Zr  Zr1  1  0.20257594  0.40503589  0.44110619  1.0
  Zr  Zr2  1  0.59497972  0.79740778  0.44108264  1.0
  Zr  Zr3  1  0.79752942  0.20251904  0.55892917  1.0
  Zr  Zr4  1  0.79742406  0.59496411  0.55889381  1.0
  Zr  Zr5  1  0.40502028  0.20259222  0.55891736  1.0
  Zr  Zr6  1  0.79752942  0.20251904  0.94107083  1.0
  Zr  Zr7  1  0.79742406  0.59496411  0.94110619  1.0
  Zr  Zr8  1  0.40502028  0.20259222  0.94108264  1.0
  Zr  Zr9  1  0.20247058  0.79748096  0.05892917  1.0
  Zr  Zr10  1  0.20257594  0.40503589  0.05889381  1.0
  Zr  Zr11  1  0.59497972  0.79740778  0.05891736  1.0
  Zr  Zr12  1  0.54347360  0.45655665  0.25000000  1.0
  Zr  Zr13  1  0.54348019  0.08701581  0.25000000  1.0
  Zr  Zr14  1  0.91299737  0.45653887  0.25000000  1.0
  Zr  Zr15  1  0.45652640  0.54344335  0.75000000  1.0
  Zr  Zr16  1  0.45651981  0.91298419  0.75000000  1.0
  Zr  Zr17  1  0.08700263  0.54346113  0.75000000  1.0
  Nb  Nb18  1  0.88523099  0.11476103  0.25000000  1.0
  Nb  Nb19  1  0.88520816  0.77044836  0.25000000  1.0
  Nb  Nb20  1  0.22954027  0.11477718  0.25000000  1.0
  Nb  Nb21  1  0.11476901  0.88523897  0.75000000  1.0
  Nb  Nb22  1  0.11479184  0.22955164  0.75000000  1.0
  Nb  Nb23  1  0.77045973  0.88522282  0.75000000  1.0
  Nb  Nb24  1  0.00000000  0.00000000  0.50000000  1.0
  Nb  Nb25  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni26  1  0.33334155  0.66659650  0.25000000  1.0
  Ni  Ni27  1  0.66665845  0.33340350  0.75000000  1.0

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