Ti5Ni(PO4)6

High-Entropy Materials HEA

MP-ID: mp-778504 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Ti5Ni(PO4)6

MP-ID

mp-778504

Elements

Sites

Density

3.3652

g/cm³

Volume

428.24

Å³

Cell a

8.2476

Cell b

8.2476

Cell c

8.2476

α Angle

63.60

β Angle

63.60

γ Angle

63.60

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
14.83	5.9737	1.9	(1,1,0)
20.44	4.3460	62.6	(1,0,-1)
21.61	4.1118	6.8	(2,1,1)
21.61	4.1118	3.4	(1,1,2)
24.59	3.6205	100.0	(2,1,0)
25.34	3.5144	16.2	(2,0,0)
29.92	2.9869	9.1	(2,2,0)
31.78	2.8157	17.1	(2,0,-1)
32.77	2.7327	3.7	(2,1,-1)
34.30	2.6143	45.3	(3,2,1)
35.79	2.5092	31.2	(2,-1,-1)
36.50	2.4616	6.3	(3,1,0)
39.10	2.3040	2.7	(3,2,0)
43.90	2.0623	1.4	(3,1,-1)
43.90	2.0623	1.2	(1,3,-1)
44.05	2.0559	9.1	(4,2,2)
45.56	1.9912	2.0	(4,1,1)
46.58	1.9498	4.0	(4,3,2)
49.02	1.8584	19.5	(4,3,1)
49.02	1.8584	9.8	(3,1,4)
49.30	1.8482	1.8	(2,2,-2)
49.44	1.8434	4.2	(4,1,0)
49.44	1.8434	2.1	(1,0,4)
50.41	1.8103	11.3	(4,2,0)

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Energy Properties

Formation Energy/atom

-2.85464

eV/atom

Energy/atom

-8.31302

eV/atom

Energy above Hull

0.1109

eV/atom

Uncorrected Energy

-10.2546

eV/atom

Volume/atom

11.90

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.004670

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

0.9427

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.8372

J/mol·K

Ω Parameter

0.0402

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.151%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7496

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-79.281

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6800

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkgr aaagjewo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-778504

Reference Citation

The crystal structure and related material properties of Ti5Ni(PO4)6 were obtained from the Materials Project database (MP-ID: mp-778504, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Ti5Ni(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.24755140
_cell_length_b   8.24755140
_cell_length_c   8.24755056
_cell_angle_alpha   63.59867171
_cell_angle_beta   63.59867178
_cell_angle_gamma   63.59867631
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti5Ni(PO4)6
_chemical_formula_sum   'Ti5 Ni1 P6 O24'
_cell_volume   428.24176250
_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  0.00284613  0.00284613  0.00284613  1.0
  Ti  Ti1  1  0.50124725  0.50124725  0.50124725  1.0
  Ti  Ti2  1  0.13739718  0.13739718  0.13739718  1.0
  Ti  Ti3  1  0.35860746  0.35860746  0.35860746  1.0
  Ti  Ti4  1  0.63832753  0.63832753  0.63832753  1.0
  Ni  Ni5  1  0.85983865  0.85983865  0.85983865  1.0
  P  P6  1  0.46397544  0.74774516  0.04263830  1.0
  P  P7  1  0.74774516  0.04263830  0.46397544  1.0
  P  P8  1  0.95832947  0.54511459  0.24363270  1.0
  P  P9  1  0.24363270  0.95832947  0.54511459  1.0
  P  P10  1  0.54511459  0.24363270  0.95832947  1.0
  P  P11  1  0.04263830  0.46397544  0.74774516  1.0
  O  O12  1  0.48984003  0.32848339  0.11338972  1.0
  O  O13  1  0.11338972  0.48984003  0.32848339  1.0
  O  O14  1  0.25993670  0.89554696  0.05621262  1.0
  O  O15  1  0.32848339  0.11338972  0.48984003  1.0
  O  O16  1  0.61304535  0.81956400  0.01378742  1.0
  O  O17  1  0.43974756  0.59515298  0.24594724  1.0
  O  O18  1  0.89554696  0.05621262  0.25993670  1.0
  O  O19  1  0.59515298  0.24594724  0.43974756  1.0
  O  O20  1  0.99637314  0.39053164  0.16968079  1.0
  O  O21  1  0.24594724  0.43974756  0.59515298  1.0
  O  O22  1  0.95027756  0.74516031  0.10170554  1.0
  O  O23  1  0.16968079  0.99637314  0.39053164  1.0
  O  O24  1  0.81956400  0.01378742  0.61304535  1.0
  O  O25  1  0.05621262  0.25993670  0.89554696  1.0
  O  O26  1  0.75741516  0.55779649  0.39736530  1.0
  O  O27  1  0.01378742  0.61304535  0.81956400  1.0
  O  O28  1  0.39736530  0.75741516  0.55779649  1.0
  O  O29  1  0.10170554  0.95027756  0.74516031  1.0
  O  O30  1  0.55779649  0.39736530  0.75741516  1.0
  O  O31  1  0.39053164  0.16968079  0.99637314  1.0
  O  O32  1  0.66991828  0.88789679  0.50552815  1.0
  O  O33  1  0.74516031  0.10170554  0.95027756  1.0
  O  O34  1  0.88789679  0.50552815  0.66991828  1.0
  O  O35  1  0.50552815  0.66991828  0.88789679  1.0

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