AlV4(CuO4)3

High-Entropy Materials HEA

MP-ID: mp-1045776 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

AlV4(CuO4)3

MP-ID

mp-1045776

Elements

Sites

Density

5.1162

g/cm³

Volume

199.08

Å³

Cell a

6.3667

Cell b

6.3839

Cell c

6.3370

α Angle

109.78

β Angle

109.04

γ Angle

109.26

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

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
16.95	5.2297	6.0	(1,0,0)
16.99	5.2199	5.1	(0,1,0)
17.04	5.2031	5.1	(0,1,-1)
17.06	5.1984	4.9	(1,-1,0)
17.09	5.1885	5.6	(0,0,1)
17.14	5.1721	5.7	(1,0,-1)
29.56	3.0217	4.5	(1,1,0)
29.63	3.0146	4.8	(1,0,1)
29.65	3.0133	5.0	(0,2,-1)
29.69	3.0092	4.6	(2,-1,0)
29.70	3.0082	4.8	(1,-2,1)
29.73	3.0050	4.4	(2,0,-1)
29.73	3.0048	4.3	(0,1,1)
29.75	3.0036	4.8	(1,-2,0)
29.83	2.9952	4.3	(0,1,-2)
29.85	2.9930	4.1	(1,1,-2)
29.88	2.9903	4.4	(2,-1,-1)
29.97	2.9815	4.3	(1,0,-2)
34.29	2.6148	100.0	(2,0,0)
34.36	2.6099	99.4	(0,2,0)
34.47	2.6016	95.5	(0,2,-2)
34.51	2.5992	96.3	(2,-2,0)
34.58	2.5942	95.1	(0,0,2)
34.69	2.5861	91.3	(2,0,-2)

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Energy Properties

Formation Energy/atom

-1.88262

eV/atom

Energy/atom

-7.47034

eV/atom

Energy above Hull

0.3030

eV/atom

Uncorrected Energy

-6.7181

eV/atom

Volume/atom

9.95

Å³

c/a Ratio

0.9953

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0001

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.010050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0627

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8356

J/mol·K

Ω Parameter

90.8622

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.187%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8425

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.070

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachnaw aaaeakcm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045776

Reference Citation

The crystal structure and related material properties of AlV4(CuO4)3 were obtained from the Materials Project database (MP-ID: mp-1045776, 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_AlV4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36671658
_cell_length_b   6.38393239
_cell_length_c   6.33703257
_cell_angle_alpha   109.78281710
_cell_angle_beta   109.03797064
_cell_angle_gamma   109.25868715
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlV4(CuO4)3
_chemical_formula_sum   'Al1 V4 Cu3 O12'
_cell_volume   199.08182315
_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  0.00002900  0.99999800  0.99993700  1.0
  V  V1  1  0.50000900  0.00000300  0.00000500  1.0
  V  V2  1  0.99999800  0.99999500  0.49998500  1.0
  V  V3  1  0.00000000  0.49999700  0.00000000  1.0
  V  V4  1  0.49999500  0.49999800  0.50000400  1.0
  Cu  Cu5  1  0.49999800  0.99999400  0.50000000  1.0
  Cu  Cu6  1  0.49999900  0.50000200  0.00000100  1.0
  Cu  Cu7  1  0.00000300  0.50000300  0.50000400  1.0
  O  O8  1  0.82887400  0.29627600  0.11807700  1.0
  O  O9  1  0.17111900  0.70373900  0.88193200  1.0
  O  O10  1  0.82456600  0.70134700  0.53095400  1.0
  O  O11  1  0.30417100  0.47236000  0.18197800  1.0
  O  O12  1  0.47126600  0.16932900  0.29073800  1.0
  O  O13  1  0.11878700  0.83226200  0.30001800  1.0
  O  O14  1  0.70263300  0.87662300  0.17235600  1.0
  O  O15  1  0.52872200  0.83066700  0.70926200  1.0
  O  O16  1  0.17544100  0.29867000  0.46907200  1.0
  O  O17  1  0.69582700  0.52763500  0.81802000  1.0
  O  O18  1  0.88121400  0.16772700  0.70000100  1.0
  O  O19  1  0.29735100  0.12337400  0.82765400  1.0

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