TiFe3(PO4)6

High-Entropy Materials HEA

MP-ID: mp-775272 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

TiFe3(PO4)6

MP-ID

mp-775272

Elements

Sites

Density

2.6711

g/cm³

Volume

488.16

Å³

Cell a

8.9382

Cell b

8.9382

Cell c

8.9382

α Angle

58.55

β Angle

58.55

γ Angle

58.55

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
14.18	6.2480	45.9	(1,1,0)
19.88	4.4669	54.9	(2,1,1)
20.32	4.3706	25.7	(1,0,-1)
23.66	3.7602	100.0	(2,1,0)
24.13	3.6886	5.2	(2,2,2)
28.57	3.1240	46.6	(2,2,0)
31.53	2.8376	14.6	(2,0,-1)
31.74	2.8189	31.8	(3,2,1)
34.52	2.5984	1.0	(3,3,2)
35.32	2.5415	9.5	(3,1,0)
35.58	2.5234	13.1	(2,-1,-1)
40.38	2.2335	1.7	(4,2,2)
42.17	2.1431	5.7	(4,3,2)
42.62	2.1215	2.2	(4,2,1)
43.18	2.0953	3.7	(3,1,-1)
43.45	2.0827	1.8	(4,1,1)
43.89	2.0628	2.0	(3,0,-1)
45.61	1.9888	11.5	(4,3,1)
46.25	1.9630	8.9	(3,2,-1)
47.60	1.9105	3.5	(4,4,2)
47.96	1.8970	1.2	(4,1,0)
48.41	1.8801	11.0	(4,2,0)
48.82	1.8654	4.4	(2,2,-2)
49.42	1.8443	1.1	(4,4,4)

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Energy Properties

Formation Energy/atom

-2.30105

eV/atom

Energy/atom

-7.72897

eV/atom

Energy above Hull

0.0812

eV/atom

Uncorrected Energy

-7.0450

eV/atom

Volume/atom

14.36

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.040970

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.706

Element Family

Metalloid-Nonmetal

Solute Fraction

0.294

Interstitial Fraction

0.176

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8699

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2323

J/mol·K

Ω Parameter

0.1119

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.521%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6599

smaller = more stable mixing

VEC

4.529

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.136

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6275

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjmu aaaczeno

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775272

Reference Citation

The crystal structure and related material properties of TiFe3(PO4)6 were obtained from the Materials Project database (MP-ID: mp-775272, 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_TiFe3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.93821034
_cell_length_b   8.93821034
_cell_length_c   8.93821024
_cell_angle_alpha   58.54704875
_cell_angle_beta   58.54704875
_cell_angle_gamma   58.54704911
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFe3(PO4)6
_chemical_formula_sum   'Ti1 Fe3 P6 O24'
_cell_volume   488.15804605
_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  0.14013000  0.14013000  0.14013000  1.0
  Fe  Fe1  1  0.85697600  0.85697600  0.85697600  1.0
  Fe  Fe2  1  0.64190200  0.64190200  0.64190200  1.0
  Fe  Fe3  1  0.35743000  0.35743000  0.35743000  1.0
  P  P4  1  0.24922200  0.53420100  0.96643400  1.0
  P  P5  1  0.96643400  0.24922200  0.53420100  1.0
  P  P6  1  0.53420100  0.96643400  0.24922200  1.0
  P  P7  1  0.46765500  0.03447700  0.74749600  1.0
  P  P8  1  0.03447700  0.74749600  0.46765500  1.0
  P  P9  1  0.74749600  0.46765500  0.03447700  1.0
  O  O10  1  0.72783900  0.48902600  0.86305500  1.0
  O  O11  1  0.48902600  0.86305500  0.72783900  1.0
  O  O12  1  0.07906700  0.71130000  0.93746900  1.0
  O  O13  1  0.86305500  0.72783900  0.48902600  1.0
  O  O14  1  0.42265400  0.55287200  0.79065600  1.0
  O  O15  1  0.21303700  0.36317400  0.00633000  1.0
  O  O16  1  0.93746900  0.07906700  0.71130000  1.0
  O  O17  1  0.79065600  0.42265400  0.55287200  1.0
  O  O18  1  0.55287200  0.79065600  0.42265400  1.0
  O  O19  1  0.63896200  0.00741900  0.77162500  1.0
  O  O20  1  0.29204900  0.06938900  0.92095900  1.0
  O  O21  1  0.00741900  0.77162500  0.63896200  1.0
  O  O22  1  0.00633000  0.21303700  0.36317400  1.0
  O  O23  1  0.71130000  0.93746900  0.07906700  1.0
  O  O24  1  0.36317400  0.00633000  0.21303700  1.0
  O  O25  1  0.44243800  0.20909200  0.57554200  1.0
  O  O26  1  0.20909200  0.57554200  0.44243800  1.0
  O  O27  1  0.06938900  0.92095900  0.29204900  1.0
  O  O28  1  0.77162500  0.63896200  0.00741900  1.0
  O  O29  1  0.57554200  0.44243800  0.20909200  1.0
  O  O30  1  0.13670000  0.27466700  0.50875700  1.0
  O  O31  1  0.92095900  0.29204900  0.06938900  1.0
  O  O32  1  0.50875700  0.13670000  0.27466700  1.0
  O  O33  1  0.27466700  0.50875700  0.13670000  1.0

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