Ti3FeCu2(PO4)6

高熵材料 HEA

MP-ID: mp-776012 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Ti3FeCu2(PO4)6

MP-ID

mp-776012

Elements

Sites

Density

3.2835

g/cm³

Volume

453.31

Å³

Cell a

8.6170

Cell b

8.6170

Cell c

8.6170

α Angle

60.09

β Angle

60.09

γ Angle

60.09

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
14.53	6.0971	3.1	(1,1,0)
20.59	4.3141	83.9	(1,0,-1)
20.61	4.3085	3.8	(2,1,1)
24.20	3.6771	100.0	(2,1,0)
25.29	3.5217	21.2	(2,0,0)
29.30	3.0485	5.9	(2,2,0)
31.97	2.7992	15.7	(2,0,-1)
32.83	2.7281	9.4	(2,1,-1)
32.86	2.7253	74.6	(3,2,1)
36.06	2.4907	34.7	(2,-1,-1)
36.12	2.4865	2.5	(3,3,2)
41.88	2.1570	1.3	(2,0,-2)
41.94	2.1543	9.0	(4,2,2)
43.91	2.0622	3.1	(3,1,-1)
43.94	2.0607	1.7	(4,2,1)
43.97	2.0594	5.2	(4,3,2)
44.56	2.0335	1.1	(3,0,-1)
44.58	2.0324	5.2	(4,1,1)
44.58	2.0324	1.1	(1,1,4)
47.16	1.9273	32.3	(4,3,1)
48.97	1.8601	3.8	(4,1,0)
49.58	1.8386	27.0	(4,2,0)
52.03	1.7578	4.8	(4,4,4)
53.68	1.7076	4.1	(4,3,0)

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Energy Properties

Formation Energy/atom

-2.66150

eV/atom

Energy/atom

-7.98369

eV/atom

Energy above Hull

0.0167

eV/atom

Uncorrected Energy

-7.4630

eV/atom

Volume/atom

12.59

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9998

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013240

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.167

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

0.0671

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.479%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7198

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.396

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkdt aaadzhpx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776012

Reference Citation

The crystal structure and related material properties of Ti3FeCu2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-776012, 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_Ti3FeCu2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.61701406
_cell_length_b   8.61701406
_cell_length_c   8.61701392
_cell_angle_alpha   60.08534781
_cell_angle_beta   60.08534781
_cell_angle_gamma   60.08534867
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3FeCu2(PO4)6
_chemical_formula_sum   'Ti3 Fe1 Cu2 P6 O24'
_cell_volume   453.30918503
_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  0.14281700  0.14281700  0.14281700  1.0
  Ti  Ti1  1  0.35666800  0.35666800  0.35666800  1.0
  Ti  Ti2  1  0.64354500  0.64354500  0.64354500  1.0
  Fe  Fe3  1  0.85633000  0.85633000  0.85633000  1.0
  Cu  Cu4  1  0.99812500  0.99812500  0.99812500  1.0
  Cu  Cu5  1  0.49968000  0.49968000  0.49968000  1.0
  P  P6  1  0.54312200  0.24916700  0.95820500  1.0
  P  P7  1  0.95820500  0.54312200  0.24916700  1.0
  P  P8  1  0.24916700  0.95820500  0.54312200  1.0
  P  P9  1  0.75121500  0.04202900  0.45849100  1.0
  P  P10  1  0.04202900  0.45849100  0.75121500  1.0
  P  P11  1  0.45849100  0.75121500  0.04203000  1.0
  O  O12  1  0.31220300  0.12082300  0.49499400  1.0
  O  O13  1  0.49499400  0.31220300  0.12082300  1.0
  O  O14  1  0.91532600  0.05734000  0.26428000  1.0
  O  O15  1  0.12082300  0.49499400  0.31220300  1.0
  O  O16  1  0.80765700  0.00725300  0.61671200  1.0
  O  O17  1  0.58446500  0.23400600  0.43748200  1.0
  O  O18  1  0.05734000  0.26428000  0.91532600  1.0
  O  O19  1  0.23400600  0.43748200  0.58446500  1.0
  O  O20  1  0.37801800  0.19132600  0.00174900  1.0
  O  O21  1  0.43748200  0.58446500  0.23400600  1.0
  O  O22  1  0.73415100  0.08667200  0.94583300  1.0
  O  O23  1  0.00174900  0.37801800  0.19132600  1.0
  O  O24  1  0.00725300  0.61671200  0.80765700  1.0
  O  O25  1  0.26428000  0.91532600  0.05734000  1.0
  O  O26  1  0.55559900  0.41650000  0.76665200  1.0
  O  O27  1  0.61671200  0.80765700  0.00725300  1.0
  O  O28  1  0.76665200  0.55559900  0.41650000  1.0
  O  O29  1  0.94583300  0.73415100  0.08667200  1.0
  O  O30  1  0.41650000  0.76665200  0.55559900  1.0
  O  O31  1  0.19132600  0.00174900  0.37801800  1.0
  O  O32  1  0.87703600  0.50180900  0.69271700  1.0
  O  O33  1  0.08667200  0.94583300  0.73415100  1.0
  O  O34  1  0.50180900  0.69271700  0.87703600  1.0
  O  O35  1  0.69271700  0.87703600  0.50180900  1.0

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