Nb6Ni16Ge7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-672653 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Nb6Ni16Ge7

MP-ID

mp-672653

Elements

Sites

Density

8.8784

g/cm³

Volume

375.00

Å³

Cell a

8.0944

Cell b

8.0944

Cell c

8.0944

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

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
13.40	6.6090	1.2	(1,1,1)
15.48	5.7236	1.3	(1,1,0)
25.81	3.4514	2.0	(2,2,1)
31.26	2.8618	2.6	(2,2,0)
34.14	2.6262	8.9	(3,2,2)
35.06	2.5597	1.7	(3,2,1)
38.53	2.3366	23.3	(3,3,2)
40.97	2.2030	74.8	(3,3,3)
44.79	2.0236	100.0	(4,2,2)
46.96	1.9349	16.0	(4,3,2)
47.67	1.9079	12.2	(4,3,3)
50.42	1.8100	4.1	(4,3,1)
52.41	1.7457	3.0	(4,1,0)
53.07	1.7257	10.1	(4,4,2)
57.49	1.6029	2.3	(5,3,3)
62.30	1.4903	10.0	(5,4,4)
65.20	1.4309	6.8	(4,4,0)
66.91	1.3985	4.0	(5,5,3)
69.70	1.3491	16.7	(5,5,2)
71.36	1.3218	8.2	(6,4,3)
71.90	1.3131	1.5	(6,4,4)
74.08	1.2798	1.8	(6,4,2)
75.69	1.2565	8.5	(6,5,4)
76.23	1.2490	7.5	(6,5,3)

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Energy Properties

Formation Energy/atom

-0.37465

eV/atom

Energy/atom

-6.76952

eV/atom

Energy above Hull

0.0135

eV/atom

Uncorrected Energy

-6.7695

eV/atom

Volume/atom

12.93

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0306

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000080

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

1.0375

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.831%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1439

smaller = more stable mixing

VEC

7.517

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.502

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9077

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.697

Family

Ni-based Alloy

Matrix Element

Ni · 0.552

Related Tasks

Related computation task IDs (5)

aaadbnds aaadnuyq aaadwlwv aaaetgjy aaafjdkj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672653

Reference Citation

The crystal structure and related material properties of Nb6Ni16Ge7 were obtained from the Materials Project database (MP-ID: mp-672653, 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_Nb6Ni16Ge7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.09435315
_cell_length_b   8.09435315
_cell_length_c   8.09435315
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb6Ni16Ge7
_chemical_formula_sum   'Nb6 Ni16 Ge7'
_cell_volume   375.00015474
_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
  Nb  Nb0  1  0.69895800  0.30104200  0.30104200  1.0
  Nb  Nb1  1  0.30104200  0.30104200  0.69895800  1.0
  Nb  Nb2  1  0.30104200  0.69895800  0.69895800  1.0
  Nb  Nb3  1  0.69895800  0.69895800  0.30104200  1.0
  Nb  Nb4  1  0.30104200  0.69895800  0.30104200  1.0
  Nb  Nb5  1  0.69895800  0.30104200  0.69895800  1.0
  Ni  Ni6  1  0.11720900  0.11720900  0.64837200  1.0
  Ni  Ni7  1  0.66749300  0.99752000  0.66749300  1.0
  Ni  Ni8  1  0.35162800  0.88279100  0.88279100  1.0
  Ni  Ni9  1  0.00248000  0.33250700  0.33250700  1.0
  Ni  Ni10  1  0.99752000  0.66749300  0.66749300  1.0
  Ni  Ni11  1  0.33250700  0.33250700  0.00248000  1.0
  Ni  Ni12  1  0.66749300  0.66749300  0.99752000  1.0
  Ni  Ni13  1  0.64837200  0.11720900  0.11720900  1.0
  Ni  Ni14  1  0.66749300  0.66749300  0.66749300  1.0
  Ni  Ni15  1  0.88279100  0.88279100  0.35162800  1.0
  Ni  Ni16  1  0.11720900  0.11720900  0.11720900  1.0
  Ni  Ni17  1  0.88279100  0.35162800  0.88279100  1.0
  Ni  Ni18  1  0.88279100  0.88279100  0.88279100  1.0
  Ni  Ni19  1  0.33250700  0.33250700  0.33250700  1.0
  Ni  Ni20  1  0.11720900  0.64837200  0.11720900  1.0
  Ni  Ni21  1  0.33250700  0.00248000  0.33250700  1.0
  Ge  Ge22  1  0.00000000  0.50000000  0.00000000  1.0
  Ge  Ge23  1  0.00000000  0.00000000  0.50000000  1.0
  Ge  Ge24  1  0.00000000  0.00000000  0.00000000  1.0
  Ge  Ge25  1  0.50000000  0.50000000  0.00000000  1.0
  Ge  Ge26  1  0.50000000  0.00000000  0.50000000  1.0
  Ge  Ge27  1  0.50000000  0.00000000  0.00000000  1.0
  Ge  Ge28  1  0.00000000  0.50000000  0.50000000  1.0

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