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VSiNi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1095532 · Space group: Pnma (#62)

Basic Information

Formula
VSiNi
MP-ID
mp-1095532
Elements
3
Sites
12
Density
6.3482
g/cm³
Volume
144.10
ų
Cell a
3.5085
Å
Cell b
5.9702
Å
Cell c
6.8794
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
19.69 4.5090 11.7 (0,1,1)
25.90 3.4397 6.2 (0,0,2)
29.98 2.9804 3.8 (0,1,2)
32.33 2.7690 18.8 (1,1,1)
39.64 2.2735 47.8 (1,2,0)
39.68 2.2715 100.0 (1,1,2)
39.99 2.2545 9.4 (0,2,2)
41.85 2.1587 68.3 (1,2,1)
42.22 2.1407 30.2 (0,1,3)
47.36 1.9195 30.8 (1,0,3)
47.57 1.9117 37.6 (0,3,1)
47.97 1.8967 15.4 (1,2,2)
49.91 1.8274 24.2 (1,1,3)
50.17 1.8185 12.2 (0,2,3)
52.14 1.7542 40.1 (2,0,0)
53.17 1.7226 15.6 (0,3,2)
53.26 1.7199 4.6 (0,0,4)
54.68 1.6787 6.5 (1,3,1)
55.61 1.6527 7.4 (0,1,4)
56.27 1.6349 1.5 (2,1,1)
57.04 1.6145 6.3 (1,2,3)
59.12 1.5627 1.2 (2,0,2)
59.81 1.5462 1.0 (1,3,2)
61.72 1.5030 1.6 (0,3,3)
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Energy Properties

Formation Energy/atom
-0.59665
eV/atom
Energy/atom
-12.21167
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.2117
eV/atom
Volume/atom
12.01
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.3662
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.016420
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
V · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.333

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.3723
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.581%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1297
smaller = more stable mixing
VEC
6.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-45.778
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.595
Family
V-rich Multi-Component
Matrix Element
V · 0.333

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1095532
Reference Citation

The crystal structure and related material properties of VSiNi were obtained from the Materials Project database (MP-ID: mp-1095532, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_VSiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.50844958
_cell_length_b   5.97022268
_cell_length_c   6.87942385
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VSiNi
_chemical_formula_sum   'V4 Si4 Ni4'
_cell_volume   144.09796158
_cell_formula_units_Z   4
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  0.25000000  0.02641200  0.33445371  1.0
  V  V1  1  0.25000000  0.52641200  0.16554629  1.0
  V  V2  1  0.75000000  0.97358800  0.66554629  1.0
  V  V3  1  0.75000000  0.47358800  0.83445371  1.0
  Si  Si4  1  0.25000000  0.27059577  0.63043532  1.0
  Si  Si5  1  0.25000000  0.77059577  0.86956468  1.0
  Si  Si6  1  0.75000000  0.72940423  0.36956468  1.0
  Si  Si7  1  0.75000000  0.22940423  0.13043532  1.0
  Ni  Ni8  1  0.25000000  0.14429928  0.93988180  1.0
  Ni  Ni9  1  0.25000000  0.64429928  0.56011820  1.0
  Ni  Ni10  1  0.75000000  0.85570072  0.06011820  1.0
  Ni  Ni11  1  0.75000000  0.35570072  0.43988180  1.0
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