VZnO2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1046301 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

VZnO2

MP-ID

mp-1046301

Elements

Sites

Density

4.6376

g/cm³

Volume

212.47

Å³

Cell a

2.9496

Cell b

7.7539

Cell c

9.4573

α Angle

90.59

β Angle

90.97

γ Angle

100.72

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
9.35	9.4551	7.5	(0,0,1)
11.62	7.6180	17.4	(0,1,0)
14.83	5.9719	8.2	(0,1,-1)
18.77	4.7275	6.5	(0,0,2)
21.99	4.0416	11.5	(0,1,-2)
22.27	3.9927	18.7	(0,1,2)
25.09	3.5498	8.7	(0,2,-1)
25.33	3.5165	17.5	(0,2,1)
29.92	2.9860	46.1	(0,2,-2)
30.33	2.9465	100.0	(0,2,2)
30.55	2.9264	27.9	(0,1,-3)
30.85	2.8984	12.0	(0,1,3)
30.91	2.8932	1.9	(1,-1,0)
32.14	2.7854	19.5	(1,0,-1)
32.23	2.7774	2.2	(1,-1,-1)
32.49	2.7559	14.2	(1,-1,1)
35.13	2.5549	5.8	(1,1,0)
35.25	2.5458	20.7	(1,-2,0)
35.35	2.5393	4.5	(0,3,0)
36.04	2.4918	57.0	(1,0,-2)
36.48	2.4630	9.9	(1,-2,-1)
36.51	2.4608	7.4	(0,3,-1)
36.63	2.4535	14.8	(1,-2,1)
36.63	2.4532	14.1	(1,1,1)

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Energy Properties

Formation Energy/atom

-1.83866

eV/atom

Energy/atom

-6.89856

eV/atom

Energy above Hull

0.2097

eV/atom

Uncorrected Energy

-6.1301

eV/atom

Volume/atom

13.28

Å³

c/a Ratio

3.2063

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.028240

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

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

12.1840

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.144%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9000

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.530

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.369

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (3)

aaachnvi aaaduvfc aaaeacmb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046301

Reference Citation

The crystal structure and related material properties of VZnO2 were obtained from the Materials Project database (MP-ID: mp-1046301, 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_VZnO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94958700
_cell_length_b   7.75392313
_cell_length_c   9.45728296
_cell_angle_alpha   90.58583899
_cell_angle_beta   90.96645379
_cell_angle_gamma   100.71738178
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VZnO2
_chemical_formula_sum   'V4 Zn4 O8'
_cell_volume   212.47343011
_cell_formula_units_Z   4
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
  V  V0  1  0.17161400  0.83129800  0.52604100  1.0
  V  V1  1  0.49189800  0.52419500  0.29018600  1.0
  V  V2  1  0.52963900  0.49345100  0.73638000  1.0
  V  V3  1  0.85141000  0.18665400  0.50128100  1.0
  Zn  Zn4  1  0.34341800  0.06846400  0.18300200  1.0
  Zn  Zn5  1  0.69249400  0.95617800  0.84590500  1.0
  Zn  Zn6  1  0.92656100  0.24469400  0.00125000  1.0
  Zn  Zn7  1  0.09674800  0.78469900  0.03473200  1.0
  O  O8  1  0.42148200  0.30844200  0.61829900  1.0
  O  O9  1  0.09815500  0.64321900  0.67029400  1.0
  O  O10  1  0.92363500  0.37490100  0.35682700  1.0
  O  O11  1  0.60086400  0.70927500  0.40837600  1.0
  O  O12  1  0.74203000  0.96388100  0.62719200  1.0
  O  O13  1  0.00678800  0.57504000  0.16035600  1.0
  O  O14  1  0.28158600  0.05444200  0.40022600  1.0
  O  O15  1  0.01406800  0.44183100  0.86527500  1.0

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