NbV3Cu2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-766010 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

NbV3Cu2(PO4)6

MP-ID

mp-766010

Elements

Sites

Density

3.3597

g/cm³

Volume

465.91

Å³

Cell a

8.7070

Cell b

8.7070

Cell c

8.7070

α Angle

59.92

β Angle

59.92

γ Angle

59.92

Space Group

Point Group

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
12.44	7.1135	1.2	(1,1,1)
12.46	7.1021	2.7	(1,0,0)
12.46	7.1021	1.4	(0,0,1)
14.40	6.1531	4.1	(1,1,0)
20.40	4.3535	7.6	(2,1,1)
20.40	4.3535	3.8	(1,1,2)
20.42	4.3483	100.0	(1,0,-1)
23.96	3.7133	1.8	(2,2,1)
23.99	3.7100	30.8	(2,0,1)
23.99	3.7100	61.7	(2,1,0)
24.00	3.7084	1.6	(1,1,-1)
25.08	3.5511	12.4	(2,0,0)
25.08	3.5511	6.2	(0,0,2)
29.02	3.0765	11.5	(2,2,0)
31.71	2.8216	15.6	(2,0,-1)
32.52	2.7531	75.9	(3,2,1)
32.56	2.7504	6.3	(2,-1,1)
32.56	2.7504	3.2	(2,1,-1)
35.71	2.5145	5.5	(3,3,2)
35.75	2.5115	1.0	(3,1,0)
35.77	2.5105	38.2	(2,-1,-1)
38.00	2.3682	1.2	(3,2,0)
41.48	2.1767	7.3	(4,2,2)
41.48	2.1767	3.7	(2,2,4)

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Energy Properties

Formation Energy/atom

-2.50370

eV/atom

Energy/atom

-7.97024

eV/atom

Energy above Hull

0.0422

eV/atom

Uncorrected Energy

-7.3706

eV/atom

Volume/atom

12.94

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0004

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.008590

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

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0361

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6144

J/mol·K

Ω Parameter

2.0788

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.360%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7165

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.754

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabvijy aaadzjro

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-766010

Reference Citation

The crystal structure and related material properties of NbV3Cu2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-766010, 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_NbV3Cu2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.70696707
_cell_length_b   8.70696707
_cell_length_c   8.70696649
_cell_angle_alpha   59.92084440
_cell_angle_beta   59.92084440
_cell_angle_gamma   59.92084698
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbV3Cu2(PO4)6
_chemical_formula_sum   'Nb1 V3 Cu2 P6 O24'
_cell_volume   465.91338839
_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
  Nb  Nb0  1  0.14072800  0.14072800  0.14072800  1.0
  V  V1  1  0.64185500  0.64185500  0.64185500  1.0
  V  V2  1  0.85714900  0.85714900  0.85714900  1.0
  V  V3  1  0.35738700  0.35738700  0.35738700  1.0
  Cu  Cu4  1  0.99708800  0.99708800  0.99708800  1.0
  Cu  Cu5  1  0.50005900  0.50005900  0.50005900  1.0
  P  P6  1  0.95866900  0.54568700  0.25169700  1.0
  P  P7  1  0.54568700  0.25169700  0.95866900  1.0
  P  P8  1  0.25169700  0.95866900  0.54568700  1.0
  P  P9  1  0.74184600  0.03861700  0.46737000  1.0
  P  P10  1  0.46737000  0.74184600  0.03861700  1.0
  P  P11  1  0.03861700  0.46737000  0.74184600  1.0
  O  O12  1  0.50402100  0.30273900  0.12354200  1.0
  O  O13  1  0.30273900  0.12354200  0.50402100  1.0
  O  O14  1  0.12354200  0.50402100  0.30273900  1.0
  O  O15  1  0.93999800  0.73182100  0.08295000  1.0
  O  O16  1  0.99998500  0.37817200  0.19780600  1.0
  O  O17  1  0.76904000  0.55919100  0.41703800  1.0
  O  O18  1  0.73182100  0.08295000  0.93999800  1.0
  O  O19  1  0.55919100  0.41703800  0.76904000  1.0
  O  O20  1  0.80142400  0.00272300  0.62445100  1.0
  O  O21  1  0.41703800  0.76904000  0.55919100  1.0
  O  O22  1  0.91120500  0.05924900  0.27463000  1.0
  O  O23  1  0.62445100  0.80142400  0.00272300  1.0
  O  O24  1  0.37817200  0.19780600  0.99998500  1.0
  O  O25  1  0.08295000  0.93999800  0.73182100  1.0
  O  O26  1  0.58039100  0.23071800  0.44196400  1.0
  O  O27  1  0.19780600  0.99998500  0.37817200  1.0
  O  O28  1  0.44196400  0.58039100  0.23071800  1.0
  O  O29  1  0.27463000  0.91120500  0.05924900  1.0
  O  O30  1  0.23071800  0.44196400  0.58039100  1.0
  O  O31  1  0.00272300  0.62445100  0.80142400  1.0
  O  O32  1  0.05924900  0.27463000  0.91120500  1.0
  O  O33  1  0.87580700  0.49914900  0.69380700  1.0
  O  O34  1  0.69380700  0.87580700  0.49914900  1.0
  O  O35  1  0.49914900  0.69380700  0.87580700  1.0

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