Al(V11C3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294358 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Al(V11C3)2

MP-ID

mp-3294358

Elements

Sites

Density

6.1096

g/cm³

Volume

331.52

Å³

Cell a

7.7686

Cell b

7.7686

Cell c

7.7686

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

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 24)

2θ	d (Å)	I	hkl
22.90	3.8843	2.3	(2,1,1)
32.60	2.7466	5.7	(2,2,0)
36.58	2.4566	12.7	(3,2,1)
36.58	2.4566	25.4	(2,1,3)
40.21	2.2426	6.9	(3,3,2)
40.21	2.2426	20.8	(2,3,3)
42.77	2.1143	100.0	(3,3,3)
42.77	2.1143	16.2	(0,3,0)
46.77	1.9421	16.5	(4,2,2)
46.77	1.9421	8.3	(2,-2,0)
49.06	1.8570	5.0	(4,3,2)
49.06	1.8570	28.4	(4,1,2)
49.06	1.8570	6.7	(1,3,-1)
49.80	1.8311	11.1	(4,3,3)
52.69	1.7371	1.1	(4,1,3)
55.48	1.6563	3.0	(4,4,2)
55.48	1.6563	8.1	(2,4,4)
55.48	1.6563	1.0	(2,-2,2)
68.30	1.3733	4.1	(4,4,0)
70.71	1.3323	1.3	(5,5,4)
70.71	1.3323	3.8	(5,4,1)
70.71	1.3323	5.1	(4,-1,3)
73.08	1.2948	3.3	(6,3,3)
73.08	1.2948	12.4	(5,5,2)

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Energy Properties

Formation Energy/atom

-0.36916

eV/atom

Energy/atom

-13.34799

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.3480

eV/atom

Volume/atom

11.43

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0078

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

V · 0.759

Element Family

3d-TM

Solute Fraction

0.241

Interstitial Fraction

0.207

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6517

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.4179

J/mol·K

Ω Parameter

0.2137

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.022%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3730

smaller = more stable mixing

VEC

4.724

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-62.859

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5932

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.899

Family

Interstitial Alloy

Matrix Element

V · 0.759

Related Tasks

Related computation task IDs (1)

aaahflic

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294358

Reference Citation

The crystal structure and related material properties of Al(V11C3)2 were obtained from the Materials Project database (MP-ID: mp-3294358, 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_Al(V11C3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.76857308
_cell_length_b   7.76857214
_cell_length_c   7.76857221
_cell_angle_alpha   59.99999127
_cell_angle_beta   59.99999527
_cell_angle_gamma   59.99999042
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al(V11C3)2
_chemical_formula_sum   'Al1 V22 C6'
_cell_volume   331.51912864
_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  0.75000000  0.75000000  0.75000000  1.0
  V  V2  1  0.25000000  0.25000000  0.25000000  1.0
  V  V3  1  0.61474190  0.61474190  0.15577429  1.0
  V  V4  1  0.61474190  0.15577429  0.61474190  1.0
  V  V5  1  0.15577429  0.61474190  0.61474190  1.0
  V  V6  1  0.61474190  0.61474190  0.61474190  1.0
  V  V7  1  0.38525810  0.38525810  0.84422571  1.0
  V  V8  1  0.38525810  0.84422571  0.38525810  1.0
  V  V9  1  0.84422571  0.38525810  0.38525810  1.0
  V  V10  1  0.38525810  0.38525810  0.38525810  1.0
  V  V11  1  1.00000000  1.00000000  0.34098578  1.0
  V  V12  1  0.65901422  1.00000000  0.34098578  1.0
  V  V13  1  0.00000000  0.65901422  0.34098578  1.0
  V  V14  1  0.65901422  0.34098578  1.00000000  1.0
  V  V15  1  1.00000000  0.34098578  1.00000000  1.0
  V  V16  1  1.00000000  0.34098578  0.65901422  1.0
  V  V17  1  0.34098578  0.65901422  0.00000000  1.0
  V  V18  1  0.34098578  0.00000000  0.65901422  1.0
  V  V19  1  0.34098578  1.00000000  0.00000000  1.0
  V  V20  1  0.00000000  0.00000000  0.65901422  1.0
  V  V21  1  0.00000000  0.65901422  0.00000000  1.0
  V  V22  1  0.65901422  0.00000000  1.00000000  1.0
  C  C23  1  0.72481662  0.72481662  0.27518338  1.0
  C  C24  1  0.27518338  0.72481662  0.27518338  1.0
  C  C25  1  0.72481662  0.27518338  0.27518338  1.0
  C  C26  1  0.27518338  0.27518338  0.72481662  1.0
  C  C27  1  0.72481662  0.27518338  0.72481662  1.0
  C  C28  1  0.27518338  0.72481662  0.72481662  1.0

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