Ti3CoCu2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-776009 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Ti3CoCu2(PO4)6

MP-ID

mp-776009

Elements

Sites

Density

3.3725

g/cm³

Volume

442.86

Å³

Cell a

8.5398

Cell b

8.5398

Cell c

8.5398

α Angle

60.25

β Angle

60.25

γ Angle

60.25

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
12.66	6.9946	1.1	(1,0,0)
14.64	6.0498	4.4	(1,1,0)
20.72	4.2860	59.3	(1,0,-1)
20.72	4.2860	29.6	(1,-1,0)
20.80	4.2698	4.8	(2,1,1)
24.39	3.6494	100.0	(2,1,0)
25.47	3.4973	22.9	(2,0,0)
29.53	3.0249	6.6	(2,2,0)
32.19	2.7808	11.1	(2,0,-1)
32.19	2.7808	5.6	(2,-1,0)
33.06	2.7097	10.3	(2,1,-1)
33.16	2.7015	71.9	(3,2,1)
36.30	2.4745	35.6	(2,-1,-1)
36.49	2.4621	1.0	(3,3,2)
36.49	2.4621	2.1	(3,2,3)
42.34	2.1349	10.1	(4,2,2)
44.22	2.0481	1.1	(3,1,-1)
44.22	2.0481	2.1	(3,-1,1)
44.32	2.0437	1.6	(4,2,1)
44.40	2.0402	5.2	(4,3,2)
44.87	2.0200	1.2	(3,0,-1)
44.95	2.0166	5.1	(4,1,1)
47.58	1.9110	11.7	(4,3,1)
47.58	1.9110	23.4	(4,1,3)

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Energy Properties

Formation Energy/atom

-2.60118

eV/atom

Energy/atom

-7.88624

eV/atom

Energy above Hull

0.0555

eV/atom

Uncorrected Energy

-7.3827

eV/atom

Volume/atom

12.30

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9996

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002260

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

38.443%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7177

smaller = more stable mixing

VEC

4.694

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-47.618

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkeg aaadzios

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776009

Reference Citation

The crystal structure and related material properties of Ti3CoCu2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-776009, 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_Ti3CoCu2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.53979040
_cell_length_b   8.53979040
_cell_length_c   8.53978979
_cell_angle_alpha   60.24929384
_cell_angle_beta   60.24929384
_cell_angle_gamma   60.24928809
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3CoCu2(PO4)6
_chemical_formula_sum   'Ti3 Co1 Cu2 P6 O24'
_cell_volume   442.86411692
_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  0.14110000  0.14110000  0.14110000  1.0
  Ti  Ti1  1  0.35736300  0.35736300  0.35736300  1.0
  Ti  Ti2  1  0.64311100  0.64311100  0.64311100  1.0
  Co  Co3  1  0.85912200  0.85912200  0.85912200  1.0
  Cu  Cu4  1  0.99792000  0.99792000  0.99792000  1.0
  Cu  Cu5  1  0.49954200  0.49954200  0.49954200  1.0
  P  P6  1  0.95618400  0.54415200  0.24564200  1.0
  P  P7  1  0.24564200  0.95618400  0.54415200  1.0
  P  P8  1  0.54415200  0.24564200  0.95618400  1.0
  P  P9  1  0.46513700  0.75227300  0.03946600  1.0
  P  P10  1  0.75227300  0.03946600  0.46513700  1.0
  P  P11  1  0.03946600  0.46513700  0.75227300  1.0
  O  O12  1  0.49892400  0.31004200  0.11853700  1.0
  O  O13  1  0.11853700  0.49892400  0.31004200  1.0
  O  O14  1  0.26643100  0.91424000  0.05506500  1.0
  O  O15  1  0.31004200  0.11853700  0.49892400  1.0
  O  O16  1  0.62257100  0.80984100  0.00744600  1.0
  O  O17  1  0.43903400  0.58653700  0.23461800  1.0
  O  O18  1  0.91424000  0.05506500  0.26643100  1.0
  O  O19  1  0.58653700  0.23461800  0.43903400  1.0
  O  O20  1  0.00080000  0.37825800  0.18804800  1.0
  O  O21  1  0.23461800  0.43903400  0.58653700  1.0
  O  O22  1  0.94426100  0.73786200  0.08006300  1.0
  O  O23  1  0.18804800  0.00080000  0.37825800  1.0
  O  O24  1  0.80984100  0.00744600  0.62257100  1.0
  O  O25  1  0.05506500  0.26643100  0.91424000  1.0
  O  O26  1  0.76418000  0.55688700  0.41340000  1.0
  O  O27  1  0.00744600  0.62257100  0.80984100  1.0
  O  O28  1  0.41340000  0.76418000  0.55688700  1.0
  O  O29  1  0.08006300  0.94426100  0.73786200  1.0
  O  O30  1  0.55688700  0.41340000  0.76418000  1.0
  O  O31  1  0.37825800  0.18804800  0.00080000  1.0
  O  O32  1  0.68975100  0.87777300  0.50442500  1.0
  O  O33  1  0.73786200  0.08006300  0.94426100  1.0
  O  O34  1  0.87777300  0.50442500  0.68975100  1.0
  O  O35  1  0.50442500  0.68975100  0.87777300  1.0

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