Ti3CuNi2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-774936 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Ti3CuNi2(PO4)6

MP-ID

mp-774936

Elements

Sites

Density

3.3673

g/cm³

Volume

441.05

Å³

Cell a

8.4661

Cell b

8.4661

Cell c

8.4661

α Angle

61.24

β Angle

61.24

γ Angle

61.24

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
14.66	6.0405	4.4	(1,1,0)
20.60	4.3122	84.5	(1,0,-1)
20.99	4.2316	4.9	(2,1,1)
24.39	3.6489	100.0	(2,1,0)
25.38	3.5097	19.8	(2,0,0)
29.58	3.0203	4.9	(2,2,0)
32.00	2.7967	14.7	(2,0,-1)
32.90	2.7220	6.6	(2,1,-1)
33.42	2.6813	72.3	(3,2,1)
36.08	2.4896	38.0	(2,-1,-1)
36.32	2.4738	1.5	(3,1,0)
37.02	2.4282	1.3	(3,3,2)
38.70	2.3266	1.9	(3,2,0)
41.90	2.1561	1.3	(2,0,-2)
42.74	2.1158	3.1	(2,2,4)
42.74	2.1158	6.2	(4,2,2)
44.03	2.0565	2.6	(3,1,-1)
44.54	2.0344	1.3	(4,2,1)
44.94	2.0172	4.8	(4,3,2)
45.02	2.0135	6.1	(4,1,1)
47.89	1.8995	31.0	(4,3,1)
49.26	1.8497	5.1	(4,1,0)
49.62	1.8371	1.2	(2,2,-2)
49.99	1.8244	27.5	(4,2,0)

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Energy Properties

Formation Energy/atom

-2.64147

eV/atom

Energy/atom

-7.93563

eV/atom

Energy above Hull

0.0377

eV/atom

Uncorrected Energy

-7.3365

eV/atom

Volume/atom

12.25

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.9709

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011270

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

0.0677

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.263%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7160

smaller = more stable mixing

VEC

4.694

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.988

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabzjzl aaadaobz aaadrpwa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774936

Reference Citation

The crystal structure and related material properties of Ti3CuNi2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-774936, 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_Ti3CuNi2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.46612690
_cell_length_b   8.46612690
_cell_length_c   8.46612713
_cell_angle_alpha   61.24030521
_cell_angle_beta   61.24030521
_cell_angle_gamma   61.24030424
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3CuNi2(PO4)6
_chemical_formula_sum   'Ti3 Cu1 Ni2 P6 O24'
_cell_volume   441.04894759
_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  0.14226300  0.14226300  0.14226300  1.0
  Ti  Ti1  1  0.35500200  0.35500200  0.35500200  1.0
  Ti  Ti2  1  0.64493900  0.64493900  0.64493900  1.0
  Cu  Cu3  1  0.85544400  0.85544400  0.85544400  1.0
  Ni  Ni4  1  0.99716400  0.99716400  0.99716400  1.0
  Ni  Ni5  1  0.49864300  0.49864300  0.49864300  1.0
  P  P6  1  0.54557200  0.25041100  0.95305500  1.0
  P  P7  1  0.95305500  0.54557200  0.25041100  1.0
  P  P8  1  0.25041100  0.95305500  0.54557200  1.0
  P  P9  1  0.75224800  0.04775400  0.45537400  1.0
  P  P10  1  0.04775400  0.45537400  0.75224800  1.0
  P  P11  1  0.45537400  0.75224800  0.04775400  1.0
  O  O12  1  0.33053800  0.11106500  0.48630700  1.0
  O  O13  1  0.48630700  0.33053800  0.11106500  1.0
  O  O14  1  0.90893700  0.05856800  0.25408100  1.0
  O  O15  1  0.11106500  0.48630700  0.33053800  1.0
  O  O16  1  0.81871300  0.01763800  0.60554100  1.0
  O  O17  1  0.58943700  0.24525800  0.43098000  1.0
  O  O18  1  0.05856800  0.25408100  0.90893700  1.0
  O  O19  1  0.24525800  0.43098000  0.58943700  1.0
  O  O20  1  0.38177400  0.18217700  0.00234200  1.0
  O  O21  1  0.43098000  0.58943700  0.24525800  1.0
  O  O22  1  0.73995000  0.09696400  0.94716300  1.0
  O  O23  1  0.00234200  0.38177400  0.18217700  1.0
  O  O24  1  0.01763800  0.60554100  0.81871300  1.0
  O  O25  1  0.25408100  0.90893700  0.05856800  1.0
  O  O26  1  0.55367900  0.41272700  0.75663700  1.0
  O  O27  1  0.60554100  0.81871300  0.01763800  1.0
  O  O28  1  0.75663700  0.55367900  0.41272700  1.0
  O  O29  1  0.94716300  0.73995000  0.09696400  1.0
  O  O30  1  0.41272700  0.75663700  0.55367900  1.0
  O  O31  1  0.18217700  0.00234200  0.38177400  1.0
  O  O32  1  0.88240200  0.50524600  0.68400800  1.0
  O  O33  1  0.09696400  0.94716300  0.73995000  1.0
  O  O34  1  0.50524600  0.68400800  0.88240200  1.0
  O  O35  1  0.68400800  0.88240200  0.50524600  1.0

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