TiFe3Ni2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-775984 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

TiFe3Ni2(PO4)6

MP-ID

mp-775984

Elements

Sites

Density

3.3884

g/cm³

Volume

442.35

Å³

Cell a

8.4852

Cell b

8.4852

Cell c

8.4852

α Angle

61.07

β Angle

61.07

γ Angle

61.07

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
14.65	6.0467	2.8	(1,1,0)
14.65	6.0467	1.4	(0,1,1)
20.60	4.3107	100.0	(1,0,-1)
20.94	4.2415	7.5	(2,1,1)
24.38	3.6517	92.3	(2,1,0)
24.38	3.6517	19.4	(0,2,1)
25.37	3.5101	20.6	(2,0,0)
29.55	3.0234	2.2	(2,0,2)
29.55	3.0234	4.3	(2,2,0)
32.01	2.7960	16.5	(2,0,-1)
32.91	2.7219	7.1	(2,1,-1)
33.35	2.6868	55.9	(3,2,1)
33.35	2.6868	27.9	(1,3,2)
36.09	2.4888	45.6	(2,-1,-1)
36.29	2.4753	1.7	(1,3,0)
36.90	2.4359	1.4	(3,3,2)
38.66	2.3288	1.6	(3,2,0)
41.91	2.1554	1.3	(2,0,-2)
42.63	2.1207	11.0	(4,2,2)
44.03	2.0566	2.7	(3,1,-1)
44.81	2.0228	3.2	(4,3,2)
44.81	2.0228	1.6	(2,4,3)
44.97	2.0156	6.8	(4,1,1)
47.80	1.9029	11.9	(4,3,1)

Get direct link

Energy Properties

Formation Energy/atom

-2.38811

eV/atom

Energy/atom

-7.83561

eV/atom

Energy above Hull

0.0312

eV/atom

Uncorrected Energy

-7.0484

eV/atom

Volume/atom

12.29

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.045210

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

0.1740

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.996%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6900

smaller = more stable mixing

VEC

4.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.325

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkco aaadznrv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775984

Reference Citation

The crystal structure and related material properties of TiFe3Ni2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-775984, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_TiFe3Ni2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.48515777
_cell_length_b   8.48515642
_cell_length_c   8.48515679
_cell_angle_alpha   61.06575562
_cell_angle_beta   61.06575083
_cell_angle_gamma   61.06574995
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFe3Ni2(PO4)6
_chemical_formula_sum   'Ti1 Fe3 Ni2 P6 O24'
_cell_volume   442.34648565
_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  0.85519000  0.85519000  0.85519000  1.0
  Fe  Fe1  1  0.14507900  0.14507900  0.14507900  1.0
  Fe  Fe2  1  0.35623600  0.35623600  0.35623600  1.0
  Fe  Fe3  1  0.64395000  0.64395000  0.64395000  1.0
  Ni  Ni4  1  0.00083900  0.00083900  0.00083900  1.0
  Ni  Ni5  1  0.50068700  0.50068700  0.50068700  1.0
  P  P6  1  0.74953200  0.45240700  0.04590600  1.0
  P  P7  1  0.04590600  0.74953200  0.45240700  1.0
  P  P8  1  0.45240700  0.04590600  0.74953200  1.0
  P  P9  1  0.25087500  0.54562800  0.95381100  1.0
  P  P10  1  0.54562800  0.95381100  0.25087500  1.0
  P  P11  1  0.95381100  0.25087500  0.54562800  1.0
  O  O12  1  0.11015400  0.31763900  0.50726100  1.0
  O  O13  1  0.31763900  0.50726100  0.11015400  1.0
  O  O14  1  0.06052100  0.90863600  0.25539600  1.0
  O  O15  1  0.50726100  0.11015400  0.31763900  1.0
  O  O16  1  0.99265600  0.82225800  0.61463700  1.0
  O  O17  1  0.24398600  0.59318300  0.44477000  1.0
  O  O18  1  0.25539600  0.06052100  0.90863600  1.0
  O  O19  1  0.44477000  0.24398600  0.59318300  1.0
  O  O20  1  0.18070400  0.39078600  0.99505500  1.0
  O  O21  1  0.59318300  0.44477000  0.24398600  1.0
  O  O22  1  0.09000200  0.74619400  0.93678600  1.0
  O  O23  1  0.39078600  0.99505500  0.18070400  1.0
  O  O24  1  0.61463700  0.99265600  0.82225800  1.0
  O  O25  1  0.90863600  0.25539600  0.06052100  1.0
  O  O26  1  0.40728300  0.56273900  0.75370800  1.0
  O  O27  1  0.82225800  0.61463700  0.99265600  1.0
  O  O28  1  0.56273900  0.75370800  0.40728300  1.0
  O  O29  1  0.74619400  0.93678600  0.09000200  1.0
  O  O30  1  0.75370800  0.40728300  0.56273900  1.0
  O  O31  1  0.99505500  0.18070400  0.39078600  1.0
  O  O32  1  0.49520900  0.89099400  0.67930300  1.0
  O  O33  1  0.93678600  0.09000200  0.74619400  1.0
  O  O34  1  0.67930300  0.49520900  0.89099400  1.0
  O  O35  1  0.89099400  0.67930300  0.49520900  1.0

Get direct link