Ti3V2Cu(PO4)6

High-Entropy Materials HEA

MP-ID: mp-765089 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Ti3V2Cu(PO4)6

MP-ID

mp-765089

Elements

Sites

Density

3.2379

g/cm³

Volume

450.72

Å³

Cell a

8.5299

Cell b

8.5299

Cell c

8.5299

α Angle

61.20

β Angle

61.20

γ Angle

61.20

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
20.45	4.3422	65.9	(1,0,-1)
20.83	4.2636	9.2	(2,1,1)
24.22	3.6752	100.0	(2,1,0)
25.20	3.5345	13.1	(2,0,0)
29.36	3.0422	8.0	(2,2,0)
31.77	2.8162	9.9	(2,0,-1)
31.77	2.8162	5.0	(2,-1,0)
32.67	2.7412	3.0	(2,1,-1)
33.16	2.7014	62.5	(3,2,1)
35.82	2.5070	10.5	(1,1,-2)
35.82	2.5070	21.0	(2,-1,-1)
36.05	2.4916	3.4	(3,1,0)
38.41	2.3435	1.7	(3,2,0)
42.40	2.1318	6.4	(4,2,2)
43.71	2.0710	1.8	(3,1,-1)
44.19	2.0494	1.3	(4,2,1)
44.58	2.0327	4.8	(4,3,2)
44.68	2.0282	1.4	(3,3,0)
44.68	2.0282	2.9	(4,1,1)
47.51	1.9136	24.2	(4,3,1)
48.89	1.8629	3.2	(4,1,0)
48.89	1.8629	1.6	(4,0,1)
49.26	1.8500	2.0	(2,2,-2)
49.61	1.8376	23.6	(4,2,0)

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Energy Properties

Formation Energy/atom

-2.77032

eV/atom

Energy/atom

-8.24802

eV/atom

Energy above Hull

0.0678

eV/atom

Uncorrected Energy

-7.6956

eV/atom

Volume/atom

12.52

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0324

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.011170

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

0.0738

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.036%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7410

smaller = more stable mixing

VEC

4.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-47.846

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabubex aaaczjlc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-765089

Reference Citation

The crystal structure and related material properties of Ti3V2Cu(PO4)6 were obtained from the Materials Project database (MP-ID: mp-765089, 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_Ti3V2Cu(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.52993351
_cell_length_b   8.52993351
_cell_length_c   8.52993362
_cell_angle_alpha   61.20196660
_cell_angle_beta   61.20196660
_cell_angle_gamma   61.20195982
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3V2Cu(PO4)6
_chemical_formula_sum   'Ti3 V2 Cu1 P6 O24'
_cell_volume   450.72118525
_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
  Ti  Ti0  1  0.64532300  0.64532300  0.64532300  1.0
  Ti  Ti1  1  0.85702200  0.85702200  0.85702200  1.0
  Ti  Ti2  1  0.35443900  0.35443900  0.35443900  1.0
  V  V3  1  0.00264500  0.00264500  0.00264500  1.0
  V  V4  1  0.50155700  0.50155700  0.50155700  1.0
  Cu  Cu5  1  0.14647400  0.14647400  0.14647400  1.0
  P  P6  1  0.54437500  0.95363900  0.24760300  1.0
  P  P7  1  0.24760300  0.54437500  0.95363900  1.0
  P  P8  1  0.95363900  0.24760300  0.54437500  1.0
  P  P9  1  0.04474500  0.74885800  0.45635300  1.0
  P  P10  1  0.74885800  0.45635300  0.04474500  1.0
  P  P11  1  0.45635300  0.04474500  0.74885800  1.0
  O  O12  1  0.31370500  0.49502800  0.11860900  1.0
  O  O13  1  0.11860900  0.31370500  0.49502800  1.0
  O  O14  1  0.49502800  0.11860900  0.31370500  1.0
  O  O15  1  0.74390700  0.94159800  0.09077400  1.0
  O  O16  1  0.39596000  0.98025100  0.18237600  1.0
  O  O17  1  0.57133100  0.75852800  0.41021300  1.0
  O  O18  1  0.09077400  0.74390700  0.94159800  1.0
  O  O19  1  0.41021300  0.57133100  0.75852800  1.0
  O  O20  1  0.99819800  0.81621400  0.61859600  1.0
  O  O21  1  0.75852800  0.41021300  0.57133100  1.0
  O  O22  1  0.05063400  0.90065200  0.26410400  1.0
  O  O23  1  0.81621400  0.61859600  0.99819800  1.0
  O  O24  1  0.18237600  0.39596000  0.98025100  1.0
  O  O25  1  0.94159800  0.09077400  0.74390700  1.0
  O  O26  1  0.24014600  0.58765500  0.44502400  1.0
  O  O27  1  0.98025100  0.18237600  0.39596000  1.0
  O  O28  1  0.58765500  0.44502400  0.24014600  1.0
  O  O29  1  0.90065200  0.26410400  0.05063400  1.0
  O  O30  1  0.44502400  0.24014600  0.58765500  1.0
  O  O31  1  0.61859600  0.99819800  0.81621400  1.0
  O  O32  1  0.26410400  0.05063400  0.90065200  1.0
  O  O33  1  0.51635700  0.88843300  0.66866400  1.0
  O  O34  1  0.88843300  0.66866400  0.51635700  1.0
  O  O35  1  0.66866400  0.51635700  0.88843300  1.0

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