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AlVFe2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-5778 · Space group: Fm-3m (#225)

Basic Information

Formula
AlVFe2
MP-ID
mp-5778
Elements
3
Sites
4
Density
6.9566
g/cm³
Volume
45.26
ų
Cell a
4.0002
Å
Cell b
4.0002
Å
Cell c
4.0002
Å
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
Cubic F
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 14)
2θd (Å)Ihkl
27.31 3.2661 1.5 (1,0,0)
27.31 3.2661 4.6 (1,1,1)
31.63 2.8286 9.4 (1,1,0)
45.34 2.0001 50.0 (2,1,1)
45.34 2.0001 100.0 (1,2,1)
53.74 1.7057 1.5 (2,2,1)
56.34 1.6331 1.1 (2,2,2)
66.06 1.4143 22.2 (2,2,0)
75.10 1.2650 1.2 (3,2,1)
75.10 1.2650 1.2 (2,-1,1)
83.77 1.1548 3.6 (3,1,0)
83.77 1.1548 21.8 (3,0,1)
83.77 1.1548 7.3 (2,3,3)
83.77 1.1548 10.9 (1,3,0)
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Energy Properties

Formation Energy/atom
-0.42876
eV/atom
Energy/atom
-7.87114
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.6770
eV/atom
Volume/atom
11.32
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
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
220.899
GPa
GVRH
137.797
GPa
Young's Modulus E
342.230
GPa
Poisson Ratio ν
0.242
Pugh Ratio K/G
1.603
Vickers Hardness Est.
17.544
GPa
Ductility
Ductile
Anisotropy
0.002
Lame λ
129.034
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
1.1202
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.303%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1052
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-13.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
1
Phase Tendency
SS

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.719
Family
Fe-based Alloy
Matrix Element
Fe · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0020
Homogeneous Poisson ν
0.2420
Debye Temperature
654.4
K
Sound Velocity
4,936.3
m/s
Homogeneity
0.2420

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-5778
Reference Citation

The crystal structure and related material properties of AlVFe2 were obtained from the Materials Project database (MP-ID: mp-5778, 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_AlVFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.00017185
_cell_length_b   4.00017110
_cell_length_c   4.00017156
_cell_angle_alpha   59.99999619
_cell_angle_beta   60.00000236
_cell_angle_gamma   59.99999545
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlVFe2
_chemical_formula_sum   'Al1 V1 Fe2'
_cell_volume   45.26065315
_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  0.00000000  -0.00000000  0.00000000  1.0
  V  V1  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe2  1  0.25000000  0.25000000  0.25000000  1.0
  Fe  Fe3  1  0.75000000  0.75000000  0.75000000  1.0
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