V3Cu2Ni(PO4)6

高熵材料 HEA

MP-ID: mp-775338 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

V3Cu2Ni(PO4)6

MP-ID

mp-775338

Elements

Sites

Density

3.3607

g/cm³

Volume

448.86

Å³

Cell a

8.5773

Cell b

8.5773

Cell c

8.5773

α Angle

60.26

β Angle

60.26

γ Angle

60.26

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
14.58	6.0770	3.9	(1,1,0)
20.63	4.3056	100.0	(1,0,-1)
20.71	4.2886	6.7	(2,1,1)
24.28	3.6659	70.7	(2,1,0)
24.28	3.6659	35.3	(2,0,1)
25.35	3.5132	7.6	(0,0,2)
25.35	3.5132	15.2	(2,0,0)
29.40	3.0385	8.8	(2,2,0)
32.04	2.7936	17.6	(2,0,-1)
32.90	2.7220	10.7	(2,1,-1)
33.01	2.7134	80.2	(3,2,1)
36.13	2.4859	40.6	(2,-1,-1)
36.33	2.4728	3.8	(3,3,2)
38.48	2.3394	1.0	(3,2,0)
41.97	2.1528	1.4	(2,0,-2)
42.14	2.1443	11.3	(4,2,2)
44.01	2.0574	2.2	(3,1,-1)
44.01	2.0574	1.1	(3,-1,1)
44.12	2.0528	1.2	(4,2,1)
44.20	2.0491	5.7	(4,3,2)
44.74	2.0257	4.9	(3,3,0)
44.74	2.0257	2.3	(3,0,3)
47.36	1.9194	37.7	(4,3,1)
49.11	1.8550	3.9	(4,1,0)

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Energy Properties

Formation Energy/atom

-2.33380

eV/atom

Energy/atom

-7.68031

eV/atom

Energy above Hull

0.0450

eV/atom

Uncorrected Energy

-7.0101

eV/atom

Volume/atom

12.47

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.4616

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.007710

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.167

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

1.6985

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.234%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7020

smaller = more stable mixing

VEC

4.806

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.002

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjoc aaaczbxi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775338

Reference Citation

The crystal structure and related material properties of V3Cu2Ni(PO4)6 were obtained from the Materials Project database (MP-ID: mp-775338, 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_V3Cu2Ni(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.57733042
_cell_length_b   8.57733042
_cell_length_c   8.57733055
_cell_angle_alpha   60.26208675
_cell_angle_beta   60.26208675
_cell_angle_gamma   60.26208265
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3Cu2Ni(PO4)6
_chemical_formula_sum   'V3 Cu2 Ni1 P6 O24'
_cell_volume   448.85922418
_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  0.64271500  0.64271500  0.64271500  1.0
  V  V1  1  0.85850200  0.85850200  0.85850200  1.0
  V  V2  1  0.35654800  0.35654800  0.35654800  1.0
  Cu  Cu3  1  0.00280200  0.00280200  0.00280200  1.0
  Cu  Cu4  1  0.49970400  0.49970400  0.49970400  1.0
  Ni  Ni5  1  0.14166000  0.14166000  0.14166000  1.0
  P  P6  1  0.54029200  0.95900300  0.24842700  1.0
  P  P7  1  0.24842700  0.54029200  0.95900300  1.0
  P  P8  1  0.95900300  0.24842700  0.54029200  1.0
  P  P9  1  0.04029600  0.75055100  0.45846800  1.0
  P  P10  1  0.75055100  0.45846800  0.04029600  1.0
  P  P11  1  0.45846800  0.04029600  0.75055100  1.0
  O  O12  1  0.30588100  0.50512000  0.12232900  1.0
  O  O13  1  0.12232900  0.30588100  0.50512000  1.0
  O  O14  1  0.50512000  0.12232900  0.30588100  1.0
  O  O15  1  0.73907500  0.94020400  0.08510600  1.0
  O  O16  1  0.38374000  0.98219200  0.19941800  1.0
  O  O17  1  0.57064600  0.76324000  0.41750700  1.0
  O  O18  1  0.08510600  0.73907500  0.94020400  1.0
  O  O19  1  0.41750700  0.57064600  0.76324000  1.0
  O  O20  1  0.00283100  0.80699800  0.62251700  1.0
  O  O21  1  0.76324000  0.41750700  0.57064600  1.0
  O  O22  1  0.04677300  0.91024300  0.26756900  1.0
  O  O23  1  0.80699800  0.62251700  0.00283100  1.0
  O  O24  1  0.19941800  0.38374000  0.98219200  1.0
  O  O25  1  0.94020400  0.08510600  0.73907500  1.0
  O  O26  1  0.23175600  0.57991200  0.44702200  1.0
  O  O27  1  0.98219200  0.19941800  0.38374000  1.0
  O  O28  1  0.57991200  0.44702200  0.23175600  1.0
  O  O29  1  0.91024300  0.26756900  0.04677300  1.0
  O  O30  1  0.44702200  0.23175600  0.57991200  1.0
  O  O31  1  0.62251700  0.00283100  0.80699800  1.0
  O  O32  1  0.26756900  0.04677300  0.91024300  1.0
  O  O33  1  0.51280700  0.87488500  0.68326200  1.0
  O  O34  1  0.87488500  0.68326200  0.51280700  1.0
  O  O35  1  0.68326200  0.51280700  0.87488500  1.0

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