Li2Ti3Co(PO4)6

High-Entropy Materials HEA

MP-ID: mp-758323 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Li2Ti3Co(PO4)6

MP-ID

mp-758323

Elements

Sites

Density

2.8983

g/cm³

Volume

450.47

Å³

Cell a

8.6474

Cell b

8.6474

Cell c

8.6474

α Angle

59.35

β Angle

59.35

γ Angle

59.35

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
12.48	7.0950	1.0	(1,1,1)
12.64	7.0024	2.0	(1,0,0)
14.56	6.0840	38.0	(1,1,0)
20.54	4.3233	64.2	(2,1,1)
20.75	4.2811	39.7	(1,0,-1)
24.28	3.6655	100.0	(2,1,0)
24.28	3.6655	50.0	(2,0,1)
25.10	3.5475	6.3	(2,2,2)
25.44	3.5012	1.9	(2,0,0)
29.36	3.0420	51.8	(2,2,0)
32.22	2.7787	24.5	(2,0,-1)
32.79	2.7316	43.1	(3,2,1)
36.23	2.4797	13.0	(3,1,0)
36.35	2.4717	6.9	(1,1,-2)
36.35	2.4717	13.9	(2,-1,-1)
41.79	2.1616	2.8	(4,2,2)
43.73	2.0701	8.3	(4,3,2)
43.94	2.0608	2.9	(4,2,1)
44.19	2.0493	5.1	(3,1,-1)
44.89	2.0192	2.3	(3,0,-1)
47.10	1.9296	21.1	(4,3,1)
47.39	1.9183	5.2	(3,2,-1)
47.39	1.9183	2.6	(3,-1,2)
49.20	1.8518	3.9	(4,1,0)

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Energy Properties

Formation Energy/atom

-2.76866

eV/atom

Energy/atom

-7.93204

eV/atom

Energy above Hull

0.0362

eV/atom

Uncorrected Energy

-7.4285

eV/atom

Volume/atom

12.51

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9735

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002160

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

0.0551

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.723%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8162

smaller = more stable mixing

VEC

4.139

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-50.929

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabvelo aaadzipk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758323

Reference Citation

The crystal structure and related material properties of Li2Ti3Co(PO4)6 were obtained from the Materials Project database (MP-ID: mp-758323, 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_Li2Ti3Co(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.64736777
_cell_length_b   8.64736777
_cell_length_c   8.64736770
_cell_angle_alpha   59.35002677
_cell_angle_beta   59.35002677
_cell_angle_gamma   59.35002351
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Ti3Co(PO4)6
_chemical_formula_sum   'Li2 Ti3 Co1 P6 O24'
_cell_volume   450.46718340
_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
  Li  Li0  1  0.01016900  0.01016900  0.01016900  1.0
  Li  Li1  1  0.50010500  0.50010500  0.50010500  1.0
  Ti  Ti2  1  0.64368400  0.64368400  0.64368400  1.0
  Ti  Ti3  1  0.85876100  0.85876100  0.85876100  1.0
  Ti  Ti4  1  0.35728400  0.35728400  0.35728400  1.0
  Co  Co5  1  0.14264600  0.14264600  0.14264600  1.0
  P  P6  1  0.53033200  0.96216800  0.25100800  1.0
  P  P7  1  0.25100800  0.53033200  0.96216800  1.0
  P  P8  1  0.96216800  0.25100800  0.53033200  1.0
  P  P9  1  0.04102500  0.75803500  0.45517800  1.0
  P  P10  1  0.75803500  0.45517800  0.04102500  1.0
  P  P11  1  0.45517800  0.04102500  0.75803500  1.0
  O  O12  1  0.29756600  0.49825700  0.12861000  1.0
  O  O13  1  0.12861000  0.29756600  0.49825700  1.0
  O  O14  1  0.49825700  0.12861000  0.29756600  1.0
  O  O15  1  0.72083800  0.94326700  0.08140500  1.0
  O  O16  1  0.55732600  0.77211700  0.42031100  1.0
  O  O17  1  0.36257600  0.98636800  0.21484100  1.0
  O  O18  1  0.08140500  0.72083800  0.94326700  1.0
  O  O19  1  0.42031100  0.55732600  0.77211700  1.0
  O  O20  1  0.77211700  0.42031100  0.55732600  1.0
  O  O21  1  0.00304600  0.80144800  0.62511400  1.0
  O  O22  1  0.05388800  0.92833300  0.26579000  1.0
  O  O23  1  0.80144800  0.62511400  0.00304600  1.0
  O  O24  1  0.21484100  0.36257600  0.98636800  1.0
  O  O25  1  0.94326700  0.08140500  0.72083800  1.0
  O  O26  1  0.98636800  0.21484100  0.36257600  1.0
  O  O27  1  0.23013200  0.58756600  0.43506000  1.0
  O  O28  1  0.58756600  0.43506000  0.23013200  1.0
  O  O29  1  0.92833300  0.26579000  0.05388800  1.0
  O  O30  1  0.62511400  0.00304600  0.80144800  1.0
  O  O31  1  0.43506000  0.23013200  0.58756600  1.0
  O  O32  1  0.26579000  0.05388800  0.92833300  1.0
  O  O33  1  0.49422400  0.87271900  0.70880700  1.0
  O  O34  1  0.87271900  0.70880700  0.49422400  1.0
  O  O35  1  0.70880700  0.49422400  0.87271900  1.0

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