V3CuO8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-755381 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

V3CuO8

MP-ID

mp-755381

Elements

Sites

Density

3.9736

g/cm³

Volume

143.91

Å³

Cell a

6.2430

Cell b

6.2430

Cell c

6.7181

α Angle

74.30

β Angle

105.70

γ Angle

145.03

Space Group

Point Group

Crystal System

Monoclinic

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
13.75	6.4419	58.0	(0,0,1)
15.52	5.7097	69.9	(1,-1,0)
17.59	5.0417	3.0	(1,-1,-1)
23.57	3.7742	19.9	(1,-1,1)
24.98	3.5643	66.7	(1,0,0)
24.98	3.5643	66.7	(0,1,0)
27.51	3.2428	7.4	(1,0,-1)
27.67	3.2241	2.2	(1,-1,-2)
27.70	3.2209	100.0	(0,0,2)
29.70	3.0079	12.2	(1,0,1)
30.44	2.9370	55.0	(2,-2,-1)
31.33	2.8548	9.5	(2,-2,0)
33.54	2.6720	35.6	(2,-1,0)
33.66	2.6630	14.9	(2,-1,-1)
33.66	2.6630	14.9	(1,-2,-1)
35.61	2.5209	10.7	(2,-2,-2)
35.68	2.5163	7.4	(1,-1,2)
35.88	2.5026	43.3	(1,0,-2)
37.92	2.3725	7.1	(2,-2,1)
38.98	2.3106	11.6	(2,-1,1)
39.29	2.2932	6.5	(2,-1,-2)
39.33	2.2909	1.4	(1,0,2)
39.33	2.2909	1.4	(0,1,-2)
42.08	2.1473	43.5	(0,0,3)

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Energy Properties

Formation Energy/atom

-2.06372

eV/atom

Energy/atom

-7.97494

eV/atom

Energy above Hull

0.0647

eV/atom

Uncorrected Energy

-7.0919

eV/atom

Volume/atom

11.99

Å³

c/a Ratio

1.0761

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5984

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.004160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8240

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8504

J/mol·K

Ω Parameter

11.4339

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.645%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8242

smaller = more stable mixing

VEC

4.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.417

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7500

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.597

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (4)

aaadqenv aaadvdvs aaadxhaf aaaepmvo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-755381

Reference Citation

The crystal structure and related material properties of V3CuO8 were obtained from the Materials Project database (MP-ID: mp-755381, 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_V3CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24297728
_cell_length_b   6.24297686
_cell_length_c   6.71806738
_cell_angle_alpha   74.29529006
_cell_angle_beta   105.70470724
_cell_angle_gamma   145.02749757
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3CuO8
_chemical_formula_sum   'V3 Cu1 O8'
_cell_volume   143.90900654
_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
  V  V0  1  0.39596600  0.60403400  0.26169400  1.0
  V  V1  1  0.60700000  0.39300000  0.72729900  1.0
  V  V2  1  0.30217900  0.69782100  0.68885300  1.0
  Cu  Cu3  1  0.70142600  0.29857400  0.29827300  1.0
  O  O4  1  0.13182500  0.86817500  0.68351400  1.0
  O  O5  1  0.24696100  0.75303900  0.36943200  1.0
  O  O6  1  0.36031700  0.63968300  0.99649300  1.0
  O  O7  1  0.44630500  0.55369500  0.65536100  1.0
  O  O8  1  0.54637100  0.45362900  0.35186800  1.0
  O  O9  1  0.63057900  0.36942100  0.97896200  1.0
  O  O10  1  0.76436200  0.23563800  0.68975900  1.0
  O  O11  1  0.86670700  0.13329300  0.29849300  1.0

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