AlVNi
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-961650 · Space group: F-43m (#216)
Basic Information
Formula
AlVNi
MP-ID
mp-961650
Elements
3
Sites
3
Density
4.9001
g/cm³
Volume
46.30
ų
Cell a
4.0305
Å
Cell b
4.0305
Å
Cell c
4.0305
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 10)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 27.10 | 3.2909 | 55.2 | (1,1,1) |
| 31.39 | 2.8500 | 12.3 | (1,1,0) |
| 44.98 | 2.0152 | 100.0 | (2,1,1) |
| 53.30 | 1.7186 | 22.4 | (2,2,1) |
| 55.88 | 1.6454 | 3.2 | (2,2,2) |
| 65.50 | 1.4250 | 15.0 | (2,2,0) |
| 72.25 | 1.3077 | 8.1 | (3,2,2) |
| 74.44 | 1.2745 | 4.0 | (3,2,1) |
| 83.00 | 1.1635 | 29.5 | (3,3,2) |
| 89.30 | 1.0970 | 6.0 | (3,3,3) |
Energy Properties
Formation Energy/atom
0.35657
eV/atom
Energy/atom
-10.57789
eV/atom
Energy above Hull
0.8146
eV/atom
Uncorrected Energy
-5.8279
eV/atom
Volume/atom
15.43
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0052
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000110
μB/ų
Elastic Properties
KVRH
119.158
GPa
GVRH
139.154
GPa
Young's Modulus E
300.490
GPa
Poisson Ratio ν
0.080
Pugh Ratio K/G
0.856
Vickers Hardness Est.
40.033
GPa
Ductility
Ductile
Anisotropy
-5.103
Lame λ
26.389
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.333
Element Family
PostTransition-Noble
Solute Fraction
0.667
Interstitial Fraction
0.000
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
0.5926
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.806%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1370
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-24.889
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
0.395
Family
Al-rich Multi-Component
Matrix Element
Al · 0.333
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
-5.1030
Homogeneous Poisson ν
0.0800
Debye Temperature
695.2
K
Sound Velocity
5,815.2
m/s
Homogeneity
0.0800
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-961650
Reference Citation
The crystal structure and related material properties of AlVNi were obtained from the Materials Project database (MP-ID: mp-961650, 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
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Raw CIF Data
# generated using pymatgen
data_AlVNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03045067
_cell_length_b 4.03045067
_cell_length_c 4.03045067
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlVNi
_chemical_formula_sum 'Al1 V1 Ni1'
_cell_volume 46.29625189
_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
Al Al0 1 0.75000000 0.75000000 0.75000000 1.0
V V1 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni2 1 0.25000000 0.25000000 0.25000000 1.0
