VCu3(PO4)4

High-Entropy Materials HEA

MP-ID: mp-755952 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

VCu3(PO4)4

MP-ID

mp-755952

Elements

Sites

Density

3.6737

g/cm³

Volume

280.91

Å³

Cell a

5.9120

Cell b

4.8539

Cell c

9.7897

α Angle

89.39

β Angle

90.00

γ Angle

90.00

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
9.03	9.7891	1.6	(0,0,1)
18.12	4.8946	96.0	(0,0,2)
20.34	4.3670	87.4	(0,1,1)
20.51	4.3302	37.6	(0,1,-1)
23.60	3.7702	17.5	(1,0,2)
25.36	3.5126	60.4	(1,1,1)
25.50	3.4934	60.0	(1,1,-1)
25.71	3.4649	10.8	(0,1,2)
25.99	3.4282	8.1	(0,1,-2)
29.89	2.9893	21.0	(1,1,2)
30.13	2.9657	13.9	(1,1,-2)
30.24	2.9560	100.0	(2,0,0)
32.91	2.7214	15.9	(0,1,3)
33.25	2.6947	8.4	(0,1,-3)
35.48	2.5303	5.5	(2,0,2)
36.34	2.4721	49.1	(1,1,3)
36.65	2.4520	65.6	(1,1,-3)
36.71	2.4479	29.7	(2,1,1)
36.82	2.4414	11.9	(2,1,-1)
38.11	2.3614	13.8	(0,2,1)
38.31	2.3497	14.6	(0,2,-1)
39.87	2.2612	15.7	(1,0,4)
40.10	2.2488	6.6	(2,1,2)
40.17	2.2450	2.5	(1,2,0)

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Energy Properties

Formation Energy/atom

-2.06925

eV/atom

Energy/atom

-7.16137

eV/atom

Energy above Hull

0.0620

eV/atom

Uncorrected Energy

-6.6325

eV/atom

Volume/atom

11.70

Å³

c/a Ratio

1.6559

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0974

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000350

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

0.9613

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9921

J/mol·K

Ω Parameter

1.8632

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.966%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6831

smaller = more stable mixing

VEC

5.083

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.502

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6934

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabzjmo aaacycbi aaadrtic

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-755952

Reference Citation

The crystal structure and related material properties of VCu3(PO4)4 were obtained from the Materials Project database (MP-ID: mp-755952, 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_VCu3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91198400
_cell_length_b   4.85388500
_cell_length_c   9.78967238
_cell_angle_alpha   89.39078934
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCu3(PO4)4
_chemical_formula_sum   'V1 Cu3 P4 O16'
_cell_volume   280.90944433
_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  0.00000000  0.02755500  0.72232100  1.0
  Cu  Cu1  1  0.50000000  0.96139900  0.27610100  1.0
  Cu  Cu2  1  0.50000000  0.57875700  0.78433700  1.0
  Cu  Cu3  1  0.00000000  0.43263500  0.22212800  1.0
  P  P4  1  0.00000000  0.91737100  0.39764700  1.0
  P  P5  1  0.00000000  0.59483500  0.90399500  1.0
  P  P6  1  0.50000000  0.41824100  0.09670300  1.0
  P  P7  1  0.50000000  0.06779700  0.59421400  1.0
  O  O8  1  0.00000000  0.85397500  0.56111400  1.0
  O  O9  1  0.20767400  0.77078200  0.33755900  1.0
  O  O10  1  0.79232600  0.77078200  0.33755900  1.0
  O  O11  1  0.50000000  0.75496700  0.61077400  1.0
  O  O12  1  0.50000000  0.73062500  0.11335300  1.0
  O  O13  1  0.19454200  0.75734800  0.82574900  1.0
  O  O14  1  0.80545800  0.75734800  0.82574900  1.0
  O  O15  1  0.00000000  0.64704200  0.05543800  1.0
  O  O16  1  0.50000000  0.35360900  0.94248300  1.0
  O  O17  1  0.70115200  0.26202800  0.17005300  1.0
  O  O18  1  0.29884800  0.26202800  0.17005300  1.0
  O  O19  1  0.00000000  0.28845500  0.86672700  1.0
  O  O20  1  0.00000000  0.23201000  0.39158900  1.0
  O  O21  1  0.71393400  0.19408100  0.67319600  1.0
  O  O22  1  0.28606600  0.19408100  0.67319600  1.0
  O  O23  1  0.50000000  0.17225100  0.44796000  1.0

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