AlVO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-802021 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

AlVO3

MP-ID

mp-802021

Elements

Sites

Density

3.8833

g/cm³

Volume

430.76

Å³

Cell a

5.8372

Cell b

5.8798

Cell c

13.2132

α Angle

102.85

β Angle

102.68

γ Angle

90.06

Space Group

Point Group

Crystal System

Triclinic

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
7.04	12.5508	2.3	(0,0,1)
14.11	6.2754	19.8	(0,0,2)
15.48	5.7249	4.7	(0,1,-1)
15.48	5.7248	67.4	(0,1,0)
15.58	5.6869	5.5	(1,0,0)
15.59	5.6841	1.8	(1,0,-1)
18.44	4.8109	2.2	(0,1,-2)
18.44	4.8106	1.4	(0,1,1)
18.52	4.7899	99.6	(1,0,1)
18.54	4.7848	60.4	(1,0,-2)
21.24	4.1836	8.5	(0,0,3)
22.59	3.9365	21.3	(1,-1,1)
22.60	3.9345	7.9	(1,-1,-1)
22.61	3.9329	5.2	(1,1,0)
22.62	3.9311	4.7	(1,1,-2)
23.30	3.8181	51.8	(0,1,-3)
23.38	3.8041	1.7	(1,0,-3)
25.77	3.4572	1.4	(1,1,1)
25.77	3.4570	1.4	(1,-1,-2)
28.45	3.1377	5.1	(0,0,4)
29.17	3.0614	13.3	(0,1,3)
29.24	3.0539	1.8	(1,0,-4)
30.36	2.9440	3.6	(1,1,2)
30.37	2.9431	2.3	(1,-1,-3)

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Energy Properties

Formation Energy/atom

-0.89718

eV/atom

Energy/atom

-6.43185

eV/atom

Energy above Hull

2.0834

eV/atom

Uncorrected Energy

-5.6797

eV/atom

Volume/atom

10.77

Å³

c/a Ratio

2.2636

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.9992

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.037140

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

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

2.0251

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.191%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8916

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.560

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.374

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (2)

aaabtqkz aaabwbsk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-802021

Reference Citation

The crystal structure and related material properties of AlVO3 were obtained from the Materials Project database (MP-ID: mp-802021, 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_AlVO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83721000
_cell_length_b   5.87980687
_cell_length_c   13.21320636
_cell_angle_alpha   102.84629518
_cell_angle_beta   102.68481071
_cell_angle_gamma   90.05662530
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlVO3
_chemical_formula_sum   'Al8 V8 O24'
_cell_volume   430.76472284
_cell_formula_units_Z   8
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  0.00806300  0.98859900  0.00758800  1.0
  Al  Al1  1  0.30081100  0.38015600  0.07932000  1.0
  Al  Al2  1  0.78216100  0.38064300  0.07901800  1.0
  Al  Al3  1  0.65826500  0.01639200  0.32283800  1.0
  Al  Al4  1  0.46056000  0.37717900  0.41561600  1.0
  Al  Al5  1  0.25599700  0.73880200  0.50785800  1.0
  Al  Al6  1  0.13459200  0.36660700  0.75560300  1.0
  Al  Al7  1  0.92537700  0.75481400  0.83008300  1.0
  V  V8  1  0.12672400  0.37983500  0.25073300  1.0
  V  V9  1  0.12602800  0.86789400  0.25123000  1.0
  V  V10  1  0.95887700  0.37819000  0.41495900  1.0
  V  V11  1  0.79416200  0.37141300  0.58145500  1.0
  V  V12  1  0.79378500  0.88466600  0.58114600  1.0
  V  V13  1  0.62537500  0.36646200  0.75558400  1.0
  V  V14  1  0.46129600  0.87215200  0.91851200  1.0
  V  V15  1  0.46121700  0.37210400  0.91831400  1.0
  O  O16  1  0.53804800  0.59961600  0.07110700  1.0
  O  O17  1  0.53757900  0.18518500  0.07093200  1.0
  O  O18  1  0.04479500  0.60416300  0.08385800  1.0
  O  O19  1  0.04437800  0.14620600  0.08337600  1.0
  O  O20  1  0.87258700  0.14130100  0.23832600  1.0
  O  O21  1  0.36316600  0.14370500  0.23762400  1.0
  O  O22  1  0.90581300  0.61050100  0.25960300  1.0
  O  O23  1  0.35689500  0.59396900  0.27195600  1.0
  O  O24  1  0.21845000  0.61416400  0.42222600  1.0
  O  O25  1  0.22158800  0.11899400  0.42054900  1.0
  O  O26  1  0.69904700  0.13981500  0.40914600  1.0
  O  O27  1  0.69632800  0.63510800  0.41043100  1.0
  O  O28  1  0.01182900  0.14490300  0.56967600  1.0
  O  O29  1  0.56182000  0.15969300  0.55993100  1.0
  O  O30  1  0.55297500  0.61581000  0.58944200  1.0
  O  O31  1  0.04530300  0.60961500  0.59391900  1.0
  O  O32  1  0.89217200  0.61447400  0.74982300  1.0
  O  O33  1  0.89209600  0.13583600  0.74972000  1.0
  O  O34  1  0.37103800  0.13974100  0.76435100  1.0
  O  O35  1  0.37137400  0.56722300  0.76432100  1.0
  O  O36  1  0.20043800  0.12580900  0.91595400  1.0
  O  O37  1  0.71434900  0.11838100  0.92087500  1.0
  O  O38  1  0.21027600  0.61732500  0.92169500  1.0
  O  O39  1  0.72340600  0.62092000  0.91937400  1.0

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