Ti3Co2Sb(PO4)6

High-Entropy Materials HEA

MP-ID: mp-759100 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Ti3Co2Sb(PO4)6

MP-ID

mp-759100

Elements

Sites

Density

3.3783

g/cm³

Volume

468.46

Å³

Cell a

8.6528

Cell b

8.6528

Cell c

8.6528

α Angle

61.00

β Angle

61.00

γ Angle

61.00

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
12.37	7.1535	7.5	(1,0,0)
12.63	7.0108	2.5	(1,1,1)
14.37	6.1635	6.9	(1,1,0)
20.22	4.3919	100.0	(1,0,-1)
20.53	4.3254	15.1	(2,1,1)
23.77	3.7428	4.1	(1,1,-1)
23.91	3.7219	99.1	(2,1,0)
24.18	3.6812	3.9	(2,2,1)
24.89	3.5768	17.1	(2,0,0)
25.41	3.5054	1.0	(2,2,2)
28.97	3.0818	10.8	(2,2,0)
31.40	2.8487	15.4	(2,0,-1)
32.03	2.7945	2.4	(3,2,2)
32.28	2.7734	5.8	(2,1,-1)
32.69	2.7397	55.2	(3,2,1)
32.69	2.7397	27.6	(2,1,3)
35.40	2.5357	44.8	(2,-1,-1)
35.59	2.5227	3.9	(3,1,0)
35.59	2.5227	1.9	(1,0,3)
36.15	2.4848	3.5	(3,3,2)
37.73	2.3845	3.3	(3,0,0)
37.90	2.3737	1.5	(3,2,0)
37.90	2.3737	3.0	(3,0,2)
38.17	2.3577	1.2	(3,3,1)

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Energy Properties

Formation Energy/atom

-2.64350

eV/atom

Energy/atom

-8.01367

eV/atom

Energy above Hull

0.0827

eV/atom

Uncorrected Energy

-7.4647

eV/atom

Volume/atom

13.01

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0054

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010680

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

0.0680

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.126%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7128

smaller = more stable mixing

VEC

4.472

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-47.471

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaaczegk aaadrttu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759100

Reference Citation

The crystal structure and related material properties of Ti3Co2Sb(PO4)6 were obtained from the Materials Project database (MP-ID: mp-759100, 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_Ti3Co2Sb(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.65275191
_cell_length_b   8.65275191
_cell_length_c   8.65275134
_cell_angle_alpha   61.00494134
_cell_angle_beta   61.00494134
_cell_angle_gamma   61.00494096
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Co2Sb(PO4)6
_chemical_formula_sum   'Ti3 Co2 Sb1 P6 O24'
_cell_volume   468.45573365
_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  0.64410000  0.64410000  0.64410000  1.0
  Ti  Ti1  1  0.85642000  0.85642000  0.85642000  1.0
  Ti  Ti2  1  0.35570700  0.35570700  0.35570700  1.0
  Co  Co3  1  0.99940000  0.99940000  0.99940000  1.0
  Co  Co4  1  0.50083900  0.50083900  0.50083900  1.0
  Sb  Sb5  1  0.14539500  0.14539500  0.14539500  1.0
  P  P6  1  0.94922100  0.24824400  0.55720600  1.0
  P  P7  1  0.55720600  0.94922100  0.24824400  1.0
  P  P8  1  0.24824400  0.55720600  0.94922100  1.0
  P  P9  1  0.73791800  0.46595800  0.04250900  1.0
  P  P10  1  0.46595800  0.04250900  0.73791800  1.0
  P  P11  1  0.04250900  0.73791800  0.46595800  1.0
  O  O12  1  0.49457500  0.12232700  0.30467300  1.0
  O  O13  1  0.30467300  0.49457500  0.12232700  1.0
  O  O14  1  0.12232700  0.30467300  0.49457500  1.0
  O  O15  1  0.94101500  0.08662400  0.74788400  1.0
  O  O16  1  0.96189300  0.18752200  0.41275600  1.0
  O  O17  1  0.76005800  0.41047300  0.58382300  1.0
  O  O18  1  0.74788400  0.94101500  0.08662400  1.0
  O  O19  1  0.58382300  0.76005800  0.41047300  1.0
  O  O20  1  0.80870400  0.62301100  0.99878600  1.0
  O  O21  1  0.41047300  0.58382300  0.76005800  1.0
  O  O22  1  0.89266600  0.27510300  0.04292000  1.0
  O  O23  1  0.62301100  0.99878600  0.80870400  1.0
  O  O24  1  0.41275600  0.96189300  0.18752200  1.0
  O  O25  1  0.08662400  0.74788400  0.94101500  1.0
  O  O26  1  0.58086800  0.44824000  0.23674800  1.0
  O  O27  1  0.18752200  0.41275600  0.96189300  1.0
  O  O28  1  0.44824000  0.23674800  0.58086800  1.0
  O  O29  1  0.27510300  0.04292000  0.89266600  1.0
  O  O30  1  0.23674800  0.58086800  0.44824000  1.0
  O  O31  1  0.99878600  0.80870400  0.62301100  1.0
  O  O32  1  0.04292000  0.89266600  0.27510300  1.0
  O  O33  1  0.88891200  0.65883600  0.52867600  1.0
  O  O34  1  0.65883600  0.52867600  0.88891200  1.0
  O  O35  1  0.52867600  0.88891200  0.65883600  1.0

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