TiFe3Co2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-757740 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

TiFe3Co2(PO4)6

MP-ID

mp-757740

Elements

Sites

Density

3.3996

g/cm³

Volume

441.12

Å³

Cell a

8.4493

Cell b

8.4493

Cell c

8.4493

α Angle

61.52

β Angle

61.52

γ Angle

61.52

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
14.67	6.0403	3.1	(1,1,0)
20.55	4.3216	87.1	(1,0,-1)
21.04	4.2224	7.2	(2,1,1)
24.39	3.6502	100.0	(2,1,0)
25.34	3.5147	17.0	(2,0,0)
29.58	3.0202	6.3	(2,2,0)
31.93	2.8025	10.0	(2,0,-1)
31.93	2.8025	5.0	(2,-1,0)
32.85	2.7268	5.4	(2,1,-1)
33.48	2.6766	72.9	(3,2,1)
35.99	2.4951	40.2	(2,-1,-1)
36.29	2.4756	1.8	(3,1,0)
38.70	2.3269	2.0	(3,2,0)
41.80	2.1608	1.5	(2,0,-2)
42.83	2.1112	9.2	(4,2,2)
43.96	2.0599	1.6	(3,1,-1)
44.58	2.0326	1.2	(4,2,1)
45.03	2.0135	6.4	(4,1,1)
45.07	2.0116	4.3	(4,3,2)
47.96	1.8970	30.2	(4,3,1)
49.22	1.8513	1.7	(1,0,4)
49.22	1.8513	3.4	(4,1,0)
49.52	1.8408	1.4	(2,2,-2)
49.97	1.8251	28.1	(4,2,0)

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Energy Properties

Formation Energy/atom

-2.39005

eV/atom

Energy/atom

-7.91273

eV/atom

Energy above Hull

0.0460

eV/atom

Uncorrected Energy

-7.1757

eV/atom

Volume/atom

12.25

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

22.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.049870

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

0.1905

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.079%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6926

smaller = more stable mixing

VEC

4.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.752

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtnkr aaadzkeg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-757740

Reference Citation

The crystal structure and related material properties of TiFe3Co2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-757740, 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_TiFe3Co2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.44931698
_cell_length_b   8.44931698
_cell_length_c   8.44931723
_cell_angle_alpha   61.52437952
_cell_angle_beta   61.52437952
_cell_angle_gamma   61.52437745
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFe3Co2(PO4)6
_chemical_formula_sum   'Ti1 Fe3 Co2 P6 O24'
_cell_volume   441.12292287
_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  0.85554000  0.85554000  0.85554000  1.0
  Fe  Fe1  1  0.35536500  0.35536500  0.35536500  1.0
  Fe  Fe2  1  0.14562000  0.14562000  0.14562000  1.0
  Fe  Fe3  1  0.64416700  0.64416700  0.64416700  1.0
  Co  Co4  1  0.00208700  0.00208700  0.00208700  1.0
  Co  Co5  1  0.50086200  0.50086200  0.50086200  1.0
  P  P6  1  0.74878200  0.04666900  0.45266800  1.0
  P  P7  1  0.04666900  0.45266800  0.74878200  1.0
  P  P8  1  0.45266800  0.74878200  0.04666900  1.0
  P  P9  1  0.54604100  0.25029400  0.95332900  1.0
  P  P10  1  0.95332900  0.54604100  0.25029400  1.0
  P  P11  1  0.25029400  0.95332900  0.54604100  1.0
  O  O12  1  0.89074000  0.49552400  0.67846100  1.0
  O  O13  1  0.49552400  0.67846100  0.89074000  1.0
  O  O14  1  0.67846100  0.89074000  0.49552400  1.0
  O  O15  1  0.90724700  0.06063100  0.25466400  1.0
  O  O16  1  0.82087300  0.99455600  0.61569200  1.0
  O  O17  1  0.59387400  0.24570800  0.44493700  1.0
  O  O18  1  0.06063100  0.25466400  0.90724700  1.0
  O  O19  1  0.24570800  0.44493700  0.59387400  1.0
  O  O20  1  0.39100700  0.17875200  0.99493800  1.0
  O  O21  1  0.44493700  0.59387400  0.24570800  1.0
  O  O22  1  0.74730400  0.09059800  0.93734800  1.0
  O  O23  1  0.99493800  0.39100700  0.17875200  1.0
  O  O24  1  0.99455500  0.61569200  0.82087300  1.0
  O  O25  1  0.25466400  0.90724700  0.06063100  1.0
  O  O26  1  0.56161600  0.40615700  0.75259500  1.0
  O  O27  1  0.61569200  0.82087300  0.99455600  1.0
  O  O28  1  0.75259500  0.56161600  0.40615700  1.0
  O  O29  1  0.93734800  0.74730400  0.09059800  1.0
  O  O30  1  0.40615700  0.75259500  0.56161600  1.0
  O  O31  1  0.17875200  0.99493800  0.39100700  1.0
  O  O32  1  0.09059800  0.93734800  0.74730400  1.0
  O  O33  1  0.31696500  0.11043900  0.50795000  1.0
  O  O34  1  0.50795000  0.31696500  0.11043900  1.0
  O  O35  1  0.11043900  0.50795000  0.31696500  1.0

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