Ti3CoSn2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-758082 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Ti3CoSn2(PO4)6

MP-ID

mp-758082

Elements

Sites

Density

3.4231

g/cm³

Volume

489.85

Å³

Cell a

9.0512

Cell b

9.0512

Cell c

9.0512

α Angle

57.15

β Angle

57.15

γ Angle

57.15

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
14.17	6.2509	16.6	(1,1,0)
19.65	4.5171	1.6	(2,1,1)
20.52	4.3290	99.3	(1,0,-1)
22.95	3.8757	1.2	(2,2,1)
23.58	3.7729	1.8	(2,2,2)
23.70	3.7549	69.6	(2,1,0)
25.02	3.5589	28.7	(2,0,0)
30.09	2.9695	3.1	(3,2,2)
31.45	2.8443	100.0	(3,2,1)
31.82	2.8120	10.3	(2,0,-1)
32.57	2.7491	22.6	(2,1,-1)
33.86	2.6474	7.9	(3,3,2)
35.42	2.5340	5.0	(3,1,0)
35.93	2.4993	23.8	(2,-1,-1)
35.93	2.4993	11.9	(1,1,-2)
36.70	2.4487	1.4	(3,3,1)
39.92	2.2585	9.0	(4,2,2)
41.52	2.1748	6.3	(4,3,2)
41.68	2.1671	3.3	(4,3,3)
41.73	2.1645	1.6	(2,-2,0)
41.73	2.1645	3.2	(2,0,-2)
42.41	2.1314	1.2	(4,1,2)
42.41	2.1314	2.3	(4,2,1)
43.43	2.0836	14.5	(4,1,1)

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Energy Properties

Formation Energy/atom

-2.72558

eV/atom

Energy/atom

-8.00566

eV/atom

Energy above Hull

0.0287

eV/atom

Uncorrected Energy

-7.5022

eV/atom

Volume/atom

13.61

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9799

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006080

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

0.0584

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.612%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7129

smaller = more stable mixing

VEC

4.306

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.403

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabywkj aaadanym aaadryjt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758082

Reference Citation

The crystal structure and related material properties of Ti3CoSn2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-758082, 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_Ti3CoSn2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.05123923
_cell_length_b   9.05123923
_cell_length_c   9.05123867
_cell_angle_alpha   57.14564610
_cell_angle_beta   57.14564610
_cell_angle_gamma   57.14565135
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3CoSn2(PO4)6
_chemical_formula_sum   'Ti3 Co1 Sn2 P6 O24'
_cell_volume   489.85130483
_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  0.64789700  0.64789700  0.64789700  1.0
  Ti  Ti1  1  0.85534900  0.85534900  0.85534900  1.0
  Ti  Ti2  1  0.34851500  0.34851500  0.34851500  1.0
  Co  Co3  1  0.15004000  0.15004000  0.15004000  1.0
  Sn  Sn4  1  0.01243500  0.01243500  0.01243500  1.0
  Sn  Sn5  1  0.49744000  0.49744000  0.49744000  1.0
  P  P6  1  0.95843700  0.24910900  0.53727300  1.0
  P  P7  1  0.53727300  0.95843700  0.24910900  1.0
  P  P8  1  0.24910900  0.53727300  0.95843700  1.0
  P  P9  1  0.74671000  0.46595000  0.03772700  1.0
  P  P10  1  0.46595000  0.03772700  0.74671000  1.0
  P  P11  1  0.03772700  0.74671000  0.46595000  1.0
  O  O12  1  0.50231500  0.12922800  0.28413000  1.0
  O  O13  1  0.28413000  0.50231500  0.12922800  1.0
  O  O14  1  0.12922800  0.28413000  0.50231500  1.0
  O  O15  1  0.93573200  0.07557100  0.72106400  1.0
  O  O16  1  0.97935700  0.22229000  0.37555300  1.0
  O  O17  1  0.77773800  0.42201600  0.57428400  1.0
  O  O18  1  0.72106400  0.93573200  0.07557100  1.0
  O  O19  1  0.57428400  0.77773800  0.42201600  1.0
  O  O20  1  0.78754800  0.62935300  0.00309200  1.0
  O  O21  1  0.42201600  0.57428400  0.77773800  1.0
  O  O22  1  0.91677900  0.28138500  0.05655900  1.0
  O  O23  1  0.62935300  0.00309200  0.78754800  1.0
  O  O24  1  0.37555300  0.97935700  0.22229000  1.0
  O  O25  1  0.07557100  0.72106400  0.93573200  1.0
  O  O26  1  0.57161500  0.44379800  0.22187000  1.0
  O  O27  1  0.22229000  0.37555300  0.97935700  1.0
  O  O28  1  0.44379800  0.22187000  0.57161500  1.0
  O  O29  1  0.28138500  0.05655900  0.91677900  1.0
  O  O30  1  0.22187000  0.57161500  0.44379800  1.0
  O  O31  1  0.00309200  0.78754800  0.62935300  1.0
  O  O32  1  0.05655900  0.91677900  0.28138500  1.0
  O  O33  1  0.87556600  0.69987200  0.50639200  1.0
  O  O34  1  0.69987200  0.50639200  0.87556600  1.0
  O  O35  1  0.50639200  0.87556600  0.69987200  1.0

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