AlV2C

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025497 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

AlV2C

MP-ID

mp-1025497

Elements

Sites

Density

4.9440

g/cm³

Volume

94.63

Å³

Cell a

2.8876

Cell b

2.8876

Cell c

13.1048

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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 17)

2θ	d (Å)	I	hkl
13.51	6.5524	26.3	(0,0,0,2)
27.22	3.2762	1.5	(0,0,0,4)
35.91	2.5007	18.1	(1,0,-1,0)
36.58	2.4564	5.6	(1,0,-1,1)
41.34	2.1841	19.1	(0,0,0,6)
41.61	2.1703	100.0	(1,0,-1,3)
45.64	1.9878	3.6	(1,0,-1,4)
55.89	1.6450	16.8	(1,0,-1,6)
61.91	1.4987	1.8	(1,0,-1,7)
64.55	1.4438	6.2	(1,1,-2,0)
64.55	1.4438	12.4	(2,-1,-1,0)
75.56	1.2583	14.6	(1,0,-1,9)
76.13	1.2504	1.2	(2,0,-2,0)
79.59	1.2044	4.9	(1,1,-2,6)
79.59	1.2044	9.9	(2,-1,-1,6)
79.78	1.2021	12.7	(2,0,-2,3)
89.81	1.0921	2.3	(0,0,0,12)

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Energy Properties

Formation Energy/atom

-0.57408

eV/atom

Energy/atom

-11.78870

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.7887

eV/atom

Volume/atom

11.83

Å³

c/a Ratio

4.5383

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

174.748

GPa

G_VRH

134.256

GPa

Young's Modulus E

320.651

GPa

Poisson Ratio ν

0.194

Pugh Ratio K/G

1.302

Vickers Hardness Est.

22.819

GPa

Ductility

Ductile

Anisotropy

0.077

Lame λ

85.244

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

V · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

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

0.3080

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.508%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4013

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-64.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.719

Family

Interstitial Alloy

Matrix Element

V · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0770

Homogeneous Poisson ν

0.1940

Debye Temperature

751.0

Sound Velocity

5,749.4

m/s

Homogeneity

0.1940

Related Tasks

Related computation task IDs (5)

aaadndff aaadsnag aaaemdje aaaeqwne aaafwxnm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025497

Reference Citation

The crystal structure and related material properties of AlV2C were obtained from the Materials Project database (MP-ID: mp-1025497, 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_AlV2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.88759893
_cell_length_b   2.88759893
_cell_length_c   13.10482311
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999324
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlV2C
_chemical_formula_sum   'Al2 V4 C2'
_cell_volume   94.63146585
_cell_formula_units_Z   2
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  0.66666700  0.33333300  0.75000000  1.0
  Al  Al1  1  0.33333300  0.66666700  0.25000000  1.0
  V  V2  1  0.66666700  0.33333300  0.41361578  1.0
  V  V3  1  0.33333300  0.66666700  0.58638422  1.0
  V  V4  1  0.33333300  0.66666700  0.91361578  1.0
  V  V5  1  0.66666700  0.33333300  0.08638422  1.0
  C  C6  1  -0.00000000  0.00000000  -0.00000000  1.0
  C  C7  1  -0.00000000  -0.00000000  0.50000000  1.0

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