AlVFeCo

高熵材料 HEA 弹性数据 ELA

MP-ID: mp-1008530 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

AlVFeCo

MP-ID

mp-1008530

Elements

Sites

Density

6.8011

g/cm³

Volume

47.05

Å³

Cell a

4.0522

Cell b

4.0522

Cell c

4.0522

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

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 8)

2θ	d (Å)	I	hkl
26.95	3.3086	3.9	(1,1,1)
31.22	2.8653	7.0	(1,1,0)
44.73	2.0261	100.0	(2,1,1)
53.00	1.7279	1.5	(2,2,1)
55.55	1.6543	1.7	(2,2,2)
65.11	1.4327	14.9	(2,2,0)
73.97	1.2814	1.9	(3,2,1)
82.45	1.1698	29.1	(3,1,0)

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Energy Properties

Formation Energy/atom

-0.39421

eV/atom

Energy/atom

-7.50244

eV/atom

Energy above Hull

0.0294

eV/atom

Uncorrected Energy

-7.5024

eV/atom

Volume/atom

11.76

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9840

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.020910

μB/Å³

Elastic Properties

K_VRH

204.053

GPa

G_VRH

82.704

GPa

Young's Modulus E

218.581

GPa

Poisson Ratio ν

0.321

Pugh Ratio K/G

2.467

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

1.117

Lame λ

148.917

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.250

Element Family

PostTransition-Noble

Solute Fraction

0.750

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3863

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.5257

J/mol·K

Ω Parameter

1.1349

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.489%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1190

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.000

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaacisph aaaddhtw aaaduslc aaaetrzr aaafisht

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1008530

Reference Citation

The crystal structure and related material properties of AlVFeCo were obtained from the Materials Project database (MP-ID: mp-1008530, 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_AlVFeCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05218855
_cell_length_b   4.05218855
_cell_length_c   4.05218855
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlVFeCo
_chemical_formula_sum   'Al1 V1 Fe1 Co1'
_cell_volume   47.04938341
_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
  Co  Co3  1  0.75000000  0.75000000  0.75000000  1.0

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