Ti3CoNi2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-774435 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Ti3CoNi2(PO4)6

MP-ID

mp-774435

Elements

Sites

Density

3.3252

g/cm³

Volume

444.32

Å³

Cell a

8.4988

Cell b

8.4988

Cell c

8.4988

α Angle

61.05

β Angle

61.05

γ Angle

61.05

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
14.63	6.0558	3.9	(1,1,0)
20.58	4.3166	79.8	(1,0,-1)
20.91	4.2483	1.3	(1,1,2)
20.91	4.2483	2.6	(2,1,1)
24.34	3.6571	100.0	(2,1,0)
25.34	3.5150	19.3	(2,0,0)
29.50	3.0279	4.7	(2,2,0)
31.97	2.7998	14.7	(2,0,-1)
32.86	2.7257	6.6	(2,1,-1)
33.29	2.6911	71.2	(3,2,1)
36.04	2.4922	36.2	(2,-1,-1)
38.60	2.3322	1.1	(3,0,2)
41.86	2.1583	1.1	(2,0,-2)
42.56	2.1242	8.6	(4,2,2)
43.97	2.0595	2.5	(3,1,-1)
44.39	2.0407	1.2	(4,2,1)
44.73	2.0261	4.7	(4,3,2)
44.90	2.0186	5.7	(4,1,1)
47.72	1.9059	10.0	(3,1,4)
47.72	1.9059	20.0	(4,3,1)
49.16	1.8532	4.8	(4,1,0)
49.56	1.8393	1.1	(2,2,-2)
49.87	1.8285	26.8	(4,2,0)
53.23	1.7209	4.3	(4,4,4)

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Energy Properties

Formation Energy/atom

-2.66653

eV/atom

Energy/atom

-8.04498

eV/atom

Energy above Hull

0.0452

eV/atom

Uncorrected Energy

-7.4003

eV/atom

Volume/atom

12.34

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.9832

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015720

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

0.0701

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.151%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7169

smaller = more stable mixing

VEC

4.639

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.729

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwcah aaaczfcz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774435

Reference Citation

The crystal structure and related material properties of Ti3CoNi2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-774435, 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_Ti3CoNi2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.49876602
_cell_length_b   8.49876602
_cell_length_c   8.49876611
_cell_angle_alpha   61.04975631
_cell_angle_beta   61.04975631
_cell_angle_gamma   61.04975664
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3CoNi2(PO4)6
_chemical_formula_sum   'Ti3 Co1 Ni2 P6 O24'
_cell_volume   444.32308581
_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  0.85693300  0.85693300  0.85693300  1.0
  Ti  Ti1  1  0.64509500  0.64509500  0.64509500  1.0
  Ti  Ti2  1  0.35432800  0.35432800  0.35432800  1.0
  Co  Co3  1  0.14410500  0.14410500  0.14410500  1.0
  Ni  Ni4  1  0.00259300  0.00259300  0.00259300  1.0
  Ni  Ni5  1  0.50096800  0.50096800  0.50096800  1.0
  P  P6  1  0.74987300  0.45383100  0.04641000  1.0
  P  P7  1  0.45383100  0.04641000  0.74987300  1.0
  P  P8  1  0.04641000  0.74987300  0.45383100  1.0
  P  P9  1  0.95245900  0.24775400  0.54536600  1.0
  P  P10  1  0.54536600  0.95245900  0.24775400  1.0
  P  P11  1  0.24775400  0.54536600  0.95245900  1.0
  O  O12  1  0.88621000  0.67405200  0.51172400  1.0
  O  O13  1  0.67405200  0.51172400  0.88621000  1.0
  O  O14  1  0.94180900  0.09051600  0.74528500  1.0
  O  O15  1  0.51172400  0.88621000  0.67405200  1.0
  O  O16  1  0.98492100  0.18301700  0.39449900  1.0
  O  O17  1  0.75635300  0.41203000  0.56666400  1.0
  O  O18  1  0.74528500  0.94180900  0.09051600  1.0
  O  O19  1  0.56666400  0.75635300  0.41203000  1.0
  O  O20  1  0.81478300  0.61914500  0.99803500  1.0
  O  O21  1  0.41203000  0.56666400  0.75635300  1.0
  O  O22  1  0.90239100  0.26079200  0.05267500  1.0
  O  O23  1  0.61914500  0.99803500  0.81478300  1.0
  O  O24  1  0.39449900  0.98492100  0.18301700  1.0
  O  O25  1  0.09051600  0.74528500  0.94180900  1.0
  O  O26  1  0.58674400  0.44708200  0.24184400  1.0
  O  O27  1  0.18301700  0.39449900  0.98492100  1.0
  O  O28  1  0.44708200  0.24184400  0.58674400  1.0
  O  O29  1  0.26079200  0.05267500  0.90239100  1.0
  O  O30  1  0.24184400  0.58674400  0.44708200  1.0
  O  O31  1  0.99803500  0.81478300  0.61914500  1.0
  O  O32  1  0.49694300  0.11803600  0.31473500  1.0
  O  O33  1  0.05267500  0.90239100  0.26079200  1.0
  O  O34  1  0.31473500  0.49694300  0.11803600  1.0
  O  O35  1  0.11803600  0.31473500  0.49694300  1.0

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