Zr6Ni16Ge7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-672651 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Zr6Ni16Ge7

MP-ID

mp-672651

Elements

Sites

Density

8.5638

g/cm³

Volume

386.82

Å³

Cell a

8.1782

Cell b

8.1782

Cell c

8.1782

α Angle

60.01

β Angle

60.01

γ Angle

60.01

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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
13.26	6.6779	10.2	(0,1,0)
13.26	6.6779	5.1	(1,0,0)
13.26	6.6771	5.1	(1,1,1)
15.32	5.7831	19.4	(1,1,0)
21.73	4.0895	1.1	(0,1,-1)
21.73	4.0894	1.1	(1,-1,0)
21.73	4.0894	1.1	(1,0,-1)
21.73	4.0891	1.1	(1,2,1)
21.73	4.0891	1.1	(1,1,2)
21.73	4.0891	1.1	(2,1,1)
25.54	3.4875	1.4	(1,1,-1)
25.54	3.4874	1.4	(2,1,0)
30.93	2.8915	7.1	(2,2,0)
30.93	2.8915	14.2	(2,0,2)
33.78	2.6536	3.4	(0,2,-1)
33.78	2.6536	3.4	(0,1,-2)
33.78	2.6536	3.4	(1,-2,0)
33.78	2.6536	3.4	(1,0,-2)
33.78	2.6536	3.4	(2,-1,0)
33.78	2.6536	3.4	(2,0,-1)
33.78	2.6534	3.4	(1,3,1)
33.78	2.6534	3.4	(1,1,3)
33.78	2.6534	3.4	(3,1,1)
33.78	2.6533	3.4	(2,3,2)

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Energy Properties

Formation Energy/atom

-0.59021

eV/atom

Energy/atom

-6.66364

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.2733

eV/atom

Volume/atom

13.34

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Ni · 0.552

Element Family

3d-TM

Solute Fraction

0.448

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9972

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2906

J/mol·K

Ω Parameter

0.4935

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.984%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2506

smaller = more stable mixing

VEC

7.310

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.326

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9077

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.706

Family

Ni-based Alloy

Matrix Element

Ni · 0.552

Related Tasks

Related computation task IDs (5)

aaadpfhq aaadwmhf aaaetczz aaafxeqp aaagbkgm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672651

Reference Citation

The crystal structure and related material properties of Zr6Ni16Ge7 were obtained from the Materials Project database (MP-ID: mp-672651, 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_Zr6Ni16Ge7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.17814916
_cell_length_b   8.17816392
_cell_length_c   8.17815930
_cell_angle_alpha   60.00589956
_cell_angle_beta   60.00584231
_cell_angle_gamma   60.00584357
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr6Ni16Ge7
_chemical_formula_sum   'Zr6 Ni16 Ge7'
_cell_volume   386.82017650
_cell_formula_units_Z   1
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  0.20750708  0.79249250  0.79249699  1.0
  Zr  Zr1  1  0.20750610  0.79249560  0.20750321  1.0
  Zr  Zr2  1  0.79249586  0.20750575  0.20750475  1.0
  Zr  Zr3  1  0.79249341  0.20750692  0.79249477  1.0
  Zr  Zr4  1  0.79249560  0.79249310  0.20750691  1.0
  Zr  Zr5  1  0.20750623  0.20750379  0.79249708  1.0
  Ni  Ni6  1  0.38117407  0.38119548  0.38118186  1.0
  Ni  Ni7  1  0.50807919  0.83062428  0.83064442  1.0
  Ni  Ni8  1  0.61880918  0.61878859  0.14357763  1.0
  Ni  Ni9  1  0.16935211  0.16938034  0.49191443  1.0
  Ni  Ni10  1  0.83064903  0.83062321  0.50807703  1.0
  Ni  Ni11  1  0.16935698  0.16938541  0.16936237  1.0
  Ni  Ni12  1  0.83064513  0.83061911  0.83063967  1.0
  Ni  Ni13  1  0.38118648  0.38121008  0.85643169  1.0
  Ni  Ni14  1  0.83064259  0.50807449  0.83063797  1.0
  Ni  Ni15  1  0.61882233  0.61880187  0.61881562  1.0
  Ni  Ni16  1  0.38119472  0.85642195  0.38120430  1.0
  Ni  Ni17  1  0.14357391  0.61879183  0.61880551  1.0
  Ni  Ni18  1  0.61880139  0.14358839  0.61879352  1.0
  Ni  Ni19  1  0.16935895  0.49191691  0.16936393  1.0
  Ni  Ni20  1  0.85643572  0.38120476  0.38119181  1.0
  Ni  Ni21  1  0.49191247  0.16937949  0.16935627  1.0
  Ge  Ge22  1  0.00000014  0.00000246  0.49999773  1.0
  Ge  Ge23  1  0.50000331  -0.00000580  0.50000286  1.0
  Ge  Ge24  1  0.50000157  0.49999977  0.50000170  1.0
  Ge  Ge25  1  0.00000204  0.49999600  0.00000348  1.0
  Ge  Ge26  1  0.50000105  0.50000107  -0.00000417  1.0
  Ge  Ge27  1  0.49999872  0.00000068  -0.00000047  1.0
  Ge  Ge28  1  -0.00000436  0.50000098  0.50000015  1.0

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