TiFe3Cu2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-775996 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

TiFe3Cu2(PO4)6

MP-ID

mp-775996

Elements

Sites

Density

3.3877

g/cm³

Volume

447.19

Å³

Cell a

8.5459

Cell b

8.5459

Cell c

8.5459

α Angle

60.59

β Angle

60.59

γ Angle

60.59

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
14.59	6.0693	3.9	(1,1,0)
20.60	4.3109	95.2	(1,0,-1)
20.79	4.2726	6.1	(2,1,1)
24.30	3.6629	100.0	(2,1,0)
25.34	3.5146	20.6	(2,0,0)
29.43	3.0346	6.6	(2,2,0)
32.00	2.7966	15.7	(2,0,-1)
32.88	2.7240	8.0	(2,1,-1)
33.12	2.7046	79.3	(3,2,1)
36.09	2.4889	41.5	(2,-1,-1)
36.20	2.4815	1.2	(3,1,0)
36.53	2.4596	2.2	(3,3,2)
38.53	2.3368	1.2	(3,2,0)
41.91	2.1555	1.4	(2,0,-2)
42.31	2.1363	3.5	(2,2,4)
42.31	2.1363	7.0	(4,2,2)
43.98	2.0586	1.8	(3,1,-1)
44.22	2.0481	1.5	(4,2,1)
44.41	2.0399	4.6	(4,3,2)
44.80	2.0231	7.9	(4,1,1)
47.50	1.9142	34.2	(4,3,1)
49.12	1.8546	1.5	(1,0,4)
49.12	1.8546	3.0	(4,1,0)
49.61	1.8374	1.2	(2,2,-2)

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Energy Properties

Formation Energy/atom

-2.31133

eV/atom

Energy/atom

-7.66544

eV/atom

Energy above Hull

0.0615

eV/atom

Uncorrected Energy

-7.0194

eV/atom

Volume/atom

12.42

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.040250

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

0.1741

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.338%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6908

smaller = more stable mixing

VEC

4.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.294

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabzkcn aaadrnkf aaadznru

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775996

Reference Citation

The crystal structure and related material properties of TiFe3Cu2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-775996, 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_TiFe3Cu2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.54587588
_cell_length_b   8.54587588
_cell_length_c   8.54587627
_cell_angle_alpha   60.58865673
_cell_angle_beta   60.58865673
_cell_angle_gamma   60.58865606
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFe3Cu2(PO4)6
_chemical_formula_sum   'Ti1 Fe3 Cu2 P6 O24'
_cell_volume   447.18891206
_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  0.85629000  0.85629000  0.85629000  1.0
  Fe  Fe1  1  0.14445700  0.14445700  0.14445700  1.0
  Fe  Fe2  1  0.35620200  0.35620200  0.35620200  1.0
  Fe  Fe3  1  0.64409500  0.64409500  0.64409500  1.0
  Cu  Cu4  1  0.00076600  0.00076600  0.00076600  1.0
  Cu  Cu5  1  0.50059800  0.50059800  0.50059800  1.0
  P  P6  1  0.04458900  0.45478800  0.74937000  1.0
  P  P7  1  0.45478800  0.74937000  0.04458900  1.0
  P  P8  1  0.74937000  0.04458900  0.45478800  1.0
  P  P9  1  0.95573900  0.54337100  0.25081200  1.0
  P  P10  1  0.25081200  0.95573900  0.54337100  1.0
  P  P11  1  0.54337100  0.25081200  0.95573900  1.0
  O  O12  1  0.50676300  0.31325900  0.11295200  1.0
  O  O13  1  0.11295200  0.50676300  0.31325900  1.0
  O  O14  1  0.25932300  0.91167900  0.06015700  1.0
  O  O15  1  0.31325900  0.11295200  0.50676300  1.0
  O  O16  1  0.61791100  0.81611200  0.99512700  1.0
  O  O17  1  0.44764300  0.58739300  0.24024500  1.0
  O  O18  1  0.91167900  0.06015600  0.25932300  1.0
  O  O19  1  0.58739300  0.24024500  0.44764300  1.0
  O  O20  1  0.99491600  0.38737200  0.18513100  1.0
  O  O21  1  0.24024500  0.44764300  0.58739300  1.0
  O  O22  1  0.93863000  0.74121000  0.08674400  1.0
  O  O23  1  0.18513100  0.99491600  0.38737200  1.0
  O  O24  1  0.81611200  0.99512700  0.61791100  1.0
  O  O25  1  0.06015700  0.25932300  0.91167900  1.0
  O  O26  1  0.75783100  0.55962600  0.41189200  1.0
  O  O27  1  0.99512700  0.61791100  0.81611200  1.0
  O  O28  1  0.41189200  0.75783100  0.55962600  1.0
  O  O29  1  0.08674400  0.93863000  0.74121000  1.0
  O  O30  1  0.55962600  0.41189200  0.75783100  1.0
  O  O31  1  0.38737200  0.18513100  0.99491600  1.0
  O  O32  1  0.68440600  0.88814000  0.49446300  1.0
  O  O33  1  0.74121000  0.08674400  0.93863000  1.0
  O  O34  1  0.88814000  0.49446300  0.68440600  1.0
  O  O35  1  0.49446300  0.68440600  0.88814000  1.0

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