Ti3Cu2Ni(PO4)6

High-Entropy Materials HEA

MP-ID: mp-777517 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Ti3Cu2Ni(PO4)6

MP-ID

mp-777517

Elements

Sites

Density

3.3265

g/cm³

Volume

448.88

Å³

Cell a

8.5669

Cell b

8.5669

Cell c

8.5669

α Angle

60.43

β Angle

60.43

γ Angle

60.43

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	4.2	(1,1,0)
20.60	4.3111	87.2	(1,0,-1)
20.74	4.2833	4.3	(2,1,1)
24.27	3.6667	100.0	(2,1,0)
25.33	3.5162	21.1	(2,0,0)
29.40	3.0385	6.2	(2,2,0)
32.00	2.7969	15.9	(2,0,-1)
32.87	2.7248	3.1	(2,-1,1)
32.87	2.7248	6.2	(2,1,-1)
33.05	2.7107	74.7	(3,2,1)
36.09	2.4890	36.8	(2,-1,-1)
36.41	2.4677	2.4	(3,3,2)
38.48	2.3396	1.1	(3,2,0)
41.91	2.1555	1.5	(2,0,-2)
42.20	2.1416	3.2	(2,2,4)
42.20	2.1416	6.4	(4,2,2)
43.97	2.0594	3.0	(3,1,-1)
44.14	2.0518	1.1	(4,1,2)
44.28	2.0457	1.7	(3,2,4)
44.28	2.0457	3.4	(4,3,2)
44.60	2.0315	1.1	(3,0,-1)
44.74	2.0257	6.5	(3,3,0)
47.40	1.9180	33.1	(4,3,1)
49.09	1.8560	4.0	(4,1,0)

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Energy Properties

Formation Energy/atom

-2.60426

eV/atom

Energy/atom

-7.85173

eV/atom

Energy above Hull

0.0477

eV/atom

Uncorrected Energy

-7.3232

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

4.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008910

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

0.0666

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.409%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7164

smaller = more stable mixing

VEC

4.722

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.451

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzket aaadzolz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-777517

Reference Citation

The crystal structure and related material properties of Ti3Cu2Ni(PO4)6 were obtained from the Materials Project database (MP-ID: mp-777517, 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_Ti3Cu2Ni(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.56691952
_cell_length_b   8.56691952
_cell_length_c   8.56691977
_cell_angle_alpha   60.42681117
_cell_angle_beta   60.42681117
_cell_angle_gamma   60.42681664
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Cu2Ni(PO4)6
_chemical_formula_sum   'Ti3 Cu2 Ni1 P6 O24'
_cell_volume   448.87989295
_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  0.85704100  0.85704100  0.85704100  1.0
  Ti  Ti1  1  0.64393000  0.64393000  0.64393000  1.0
  Ti  Ti2  1  0.35563900  0.35563900  0.35563900  1.0
  Cu  Cu3  1  0.00304700  0.00304700  0.00304700  1.0
  Cu  Cu4  1  0.50089800  0.50089800  0.50089800  1.0
  Ni  Ni5  1  0.14258400  0.14258400  0.14258400  1.0
  P  P6  1  0.75109000  0.45511700  0.04345500  1.0
  P  P7  1  0.45511700  0.04345500  0.75109000  1.0
  P  P8  1  0.04345500  0.75109000  0.45511700  1.0
  P  P9  1  0.95731500  0.24802000  0.54109300  1.0
  P  P10  1  0.54109300  0.95731500  0.24802000  1.0
  P  P11  1  0.24802000  0.54109300  0.95731500  1.0
  O  O12  1  0.88106300  0.68487400  0.50553900  1.0
  O  O13  1  0.68487400  0.50553900  0.88106300  1.0
  O  O14  1  0.94416300  0.08500800  0.73876300  1.0
  O  O15  1  0.50553900  0.88106300  0.68487400  1.0
  O  O16  1  0.98739000  0.19192700  0.38605300  1.0
  O  O17  1  0.76290200  0.41416100  0.56574700  1.0
  O  O18  1  0.73876300  0.94416300  0.08500800  1.0
  O  O19  1  0.56574700  0.76290200  0.41416100  1.0
  O  O20  1  0.80925000  0.62155500  0.99923000  1.0
  O  O21  1  0.41416100  0.56574700  0.76290200  1.0
  O  O22  1  0.91107700  0.26343400  0.05321600  1.0
  O  O23  1  0.62155500  0.99923000  0.80925000  1.0
  O  O24  1  0.38605300  0.98739000  0.19192700  1.0
  O  O25  1  0.08500800  0.73876300  0.94416300  1.0
  O  O26  1  0.58382400  0.44548000  0.23609900  1.0
  O  O27  1  0.19192700  0.38605300  0.98739000  1.0
  O  O28  1  0.44548000  0.23609900  0.58382400  1.0
  O  O29  1  0.26343400  0.05321600  0.91107700  1.0
  O  O30  1  0.23609900  0.58382400  0.44548000  1.0
  O  O31  1  0.99923000  0.80925000  0.62155500  1.0
  O  O32  1  0.49958200  0.12206300  0.30837200  1.0
  O  O33  1  0.05321600  0.91107700  0.26343400  1.0
  O  O34  1  0.30837200  0.49958200  0.12206300  1.0
  O  O35  1  0.12206300  0.30837200  0.49958200  1.0

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