V6Si7Ni16

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-636953 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

V6Si7Ni16

MP-ID

mp-636953

Elements

Sites

Density

7.0992

g/cm³

Volume

337.14

Å³

Cell a

7.8122

Cell b

7.8122

Cell c

7.8122

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
13.88	6.3787	5.9	(1,1,1)
16.04	5.5241	9.8	(1,1,0)
22.77	3.9061	2.0	(2,1,1)
27.98	3.1893	1.9	(2,2,2)
32.41	2.7620	20.6	(2,2,0)
35.41	2.5346	1.1	(3,2,2)
36.37	2.4704	3.6	(3,2,1)
39.98	2.2552	18.4	(3,3,2)
42.52	2.1262	100.0	(3,3,3)
46.50	1.9531	95.7	(4,2,2)
48.76	1.8675	34.7	(4,3,2)
49.50	1.8414	17.7	(4,3,3)
52.38	1.7469	6.5	(4,3,1)
54.46	1.6848	11.3	(4,1,0)
55.14	1.6656	7.1	(4,4,2)
57.82	1.5947	4.0	(4,4,4)
62.96	1.4764	2.0	(5,4,3)
64.82	1.4384	6.3	(5,4,2)
67.87	1.3810	4.6	(4,4,0)
72.61	1.3020	19.1	(6,3,3)
74.36	1.2757	12.4	(6,4,3)
78.95	1.2127	13.7	(6,5,4)
79.51	1.2055	6.7	(6,3,1)
81.78	1.1777	1.6	(6,1,1)

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Energy Properties

Formation Energy/atom

-0.45651

eV/atom

Energy/atom

-12.10000

eV/atom

Energy above Hull

0.0127

eV/atom

Uncorrected Energy

-6.8457

eV/atom

Volume/atom

11.63

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.3888

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007090

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

0.241

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

0.3901

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.575%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1123

smaller = more stable mixing

VEC

7.517

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.516

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9077

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.743

Family

Ni-based Alloy

Matrix Element

Ni · 0.552

Related Tasks

Related computation task IDs (5)

aaacxwzs aaadotoc aaadwnmp aaaerxtt aaafison

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-636953

Reference Citation

The crystal structure and related material properties of V6Si7Ni16 were obtained from the Materials Project database (MP-ID: mp-636953, 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_V6Si7Ni16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.81222886
_cell_length_b   7.81222886
_cell_length_c   7.81222886
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V6Si7Ni16
_chemical_formula_sum   'V6 Si7 Ni16'
_cell_volume   337.13968286
_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
  V  V0  1  0.19077500  0.19077500  0.80922500  1.0
  V  V1  1  0.80922500  0.19077500  0.80922500  1.0
  V  V2  1  0.19077500  0.80922500  0.80922500  1.0
  V  V3  1  0.19077500  0.80922500  0.19077500  1.0
  V  V4  1  0.80922500  0.19077500  0.19077500  1.0
  V  V5  1  0.80922500  0.80922500  0.19077500  1.0
  Si  Si6  1  0.00000000  0.00000000  0.50000000  1.0
  Si  Si7  1  0.50000000  0.50000000  0.50000000  1.0
  Si  Si8  1  0.00000000  0.50000000  0.00000000  1.0
  Si  Si9  1  0.50000000  0.50000000  0.00000000  1.0
  Si  Si10  1  0.50000000  0.00000000  0.00000000  1.0
  Si  Si11  1  0.50000000  0.00000000  0.50000000  1.0
  Si  Si12  1  0.00000000  0.50000000  0.50000000  1.0
  Ni  Ni13  1  0.83412300  0.83412300  0.49763200  1.0
  Ni  Ni14  1  0.85259300  0.38246900  0.38246900  1.0
  Ni  Ni15  1  0.61753100  0.61753100  0.14740700  1.0
  Ni  Ni16  1  0.83412300  0.83412300  0.83412300  1.0
  Ni  Ni17  1  0.49763200  0.83412300  0.83412300  1.0
  Ni  Ni18  1  0.38246900  0.85259300  0.38246900  1.0
  Ni  Ni19  1  0.38246900  0.38246900  0.38246900  1.0
  Ni  Ni20  1  0.16587700  0.16587700  0.50236800  1.0
  Ni  Ni21  1  0.61753100  0.14740700  0.61753100  1.0
  Ni  Ni22  1  0.14740700  0.61753100  0.61753100  1.0
  Ni  Ni23  1  0.61753100  0.61753100  0.61753100  1.0
  Ni  Ni24  1  0.16587700  0.50236800  0.16587700  1.0
  Ni  Ni25  1  0.38246900  0.38246900  0.85259300  1.0
  Ni  Ni26  1  0.50236800  0.16587700  0.16587700  1.0
  Ni  Ni27  1  0.83412300  0.49763200  0.83412300  1.0
  Ni  Ni28  1  0.16587700  0.16587700  0.16587700  1.0

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