Ti3Fe(PO4)6

High-Entropy Materials HEA

MP-ID: mp-775436 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Ti3Fe(PO4)6

MP-ID

mp-775436

Elements

Sites

Density

2.6678

g/cm³

Volume

478.83

Å³

Cell a

8.8923

Cell b

8.8923

Cell c

8.8923

α Angle

58.39

β Angle

58.39

γ Angle

58.39

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
14.27	6.2076	44.1	(1,1,0)
19.98	4.4435	48.1	(2,1,1)
20.48	4.3372	20.8	(1,0,-1)
23.82	3.7351	100.0	(2,1,0)
24.23	3.6739	6.7	(2,2,2)
28.76	3.1038	42.2	(2,2,0)
31.78	2.8161	15.1	(2,0,-1)
31.92	2.8034	26.8	(3,2,1)
35.57	2.5241	7.2	(3,1,0)
35.86	2.5041	10.3	(2,-1,-1)
40.61	2.2218	1.3	(4,2,2)
42.38	2.1327	5.8	(4,3,2)
42.89	2.1088	2.2	(4,2,1)
43.51	2.0799	4.0	(3,1,-1)
44.24	2.0473	1.6	(3,0,-1)
45.89	1.9774	10.6	(4,3,1)
46.60	1.9489	7.2	(3,2,-1)
47.85	1.9012	2.5	(4,4,2)
48.31	1.8838	1.3	(4,1,0)
48.76	1.8675	9.2	(4,2,0)
49.21	1.8514	4.2	(2,2,-2)
49.63	1.8370	1.1	(4,4,4)
52.56	1.7412	11.1	(5,3,2)
52.68	1.7376	4.3	(4,0,3)

Get direct link

Energy Properties

Formation Energy/atom

-2.70788

eV/atom

Energy/atom

-8.10201

eV/atom

Energy above Hull

0.0394

eV/atom

Uncorrected Energy

-7.5507

eV/atom

Volume/atom

14.08

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004180

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

0.0431

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.183%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6934

smaller = more stable mixing

VEC

4.294

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-53.579

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6275

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabziym aaadroxb aaadzmhs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775436

Reference Citation

The crystal structure and related material properties of Ti3Fe(PO4)6 were obtained from the Materials Project database (MP-ID: mp-775436, 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_Ti3Fe(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.89232736
_cell_length_b   8.89232736
_cell_length_c   8.89232772
_cell_angle_alpha   58.38575386
_cell_angle_beta   58.38575386
_cell_angle_gamma   58.38575764
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Fe(PO4)6
_chemical_formula_sum   'Ti3 Fe1 P6 O24'
_cell_volume   478.82830553
_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  0.86062800  0.86062800  0.86062800  1.0
  Ti  Ti1  1  0.64062100  0.64062100  0.64062100  1.0
  Ti  Ti2  1  0.35940600  0.35940600  0.35940600  1.0
  Fe  Fe3  1  0.14317000  0.14317000  0.14317000  1.0
  P  P4  1  0.25159000  0.52974400  0.96798400  1.0
  P  P5  1  0.96798400  0.25159000  0.52974400  1.0
  P  P6  1  0.52974400  0.96798400  0.25159000  1.0
  P  P7  1  0.46451800  0.03140400  0.75459000  1.0
  P  P8  1  0.03140400  0.75459000  0.46451800  1.0
  P  P9  1  0.75459000  0.46451800  0.03140400  1.0
  O  O10  1  0.72047600  0.50082400  0.86019100  1.0
  O  O11  1  0.50082400  0.86019100  0.72047600  1.0
  O  O12  1  0.07632900  0.70754900  0.93988600  1.0
  O  O13  1  0.86019100  0.72047600  0.50082400  1.0
  O  O14  1  0.42421300  0.56597400  0.79002600  1.0
  O  O15  1  0.23464800  0.35876100  0.98633800  1.0
  O  O16  1  0.93988600  0.07632900  0.70754900  1.0
  O  O17  1  0.79002600  0.42421300  0.56597400  1.0
  O  O18  1  0.56597400  0.79002600  0.42421300  1.0
  O  O19  1  0.63629900  0.00083000  0.78329000  1.0
  O  O20  1  0.28699900  0.05113500  0.92720400  1.0
  O  O21  1  0.00083000  0.78329000  0.63629900  1.0
  O  O22  1  0.98633800  0.23464800  0.35876100  1.0
  O  O23  1  0.70754900  0.93988600  0.07632900  1.0
  O  O24  1  0.35876100  0.98633800  0.23464800  1.0
  O  O25  1  0.43468900  0.20994000  0.58083000  1.0
  O  O26  1  0.20994000  0.58083000  0.43468900  1.0
  O  O27  1  0.05113500  0.92720400  0.28699900  1.0
  O  O28  1  0.78329000  0.63629900  0.00083000  1.0
  O  O29  1  0.58083000  0.43468900  0.20994000  1.0
  O  O30  1  0.13932300  0.28016000  0.50043100  1.0
  O  O31  1  0.92720400  0.28699900  0.05113500  1.0
  O  O32  1  0.50043100  0.13932300  0.28016000  1.0
  O  O33  1  0.28016000  0.50043100  0.13932300  1.0

Get direct link