Li2TiCo3(PO4)6

High-Entropy Materials HEA

MP-ID: mp-770585 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Li2TiCo3(PO4)6

MP-ID

mp-770585

Elements

Sites

Density

3.0209

g/cm³

Volume

444.36

Å³

Cell a

8.5701

Cell b

8.5701

Cell c

8.5701

α Angle

59.93

β Angle

59.93

γ Angle

59.93

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
14.63	6.0567	37.5	(1,1,0)
20.73	4.2850	79.8	(2,1,1)
20.75	4.2804	54.4	(1,0,-1)
24.37	3.6520	100.0	(2,1,0)
24.37	3.6520	50.0	(1,0,2)
25.44	3.5006	3.6	(2,2,2)
25.48	3.4956	1.4	(2,0,0)
29.50	3.0283	56.4	(2,2,0)
32.23	2.7776	24.8	(2,0,-1)
33.06	2.7098	34.1	(3,2,1)
33.06	2.7098	17.1	(2,1,3)
36.34	2.4722	21.0	(3,1,0)
36.35	2.4713	28.4	(2,-1,-1)
38.62	2.3311	1.1	(3,2,0)
42.18	2.1425	3.8	(4,2,2)
44.20	2.0490	5.3	(4,3,2)
44.20	2.0490	2.7	(3,2,4)
44.23	2.0480	2.8	(4,2,1)
44.25	2.0467	4.6	(3,1,-1)
44.85	2.0208	2.5	(4,3,3)
44.92	2.0179	2.1	(3,0,-1)
44.92	2.0179	1.0	(1,0,-3)
47.45	1.9159	24.2	(4,3,1)
47.49	1.9147	9.6	(3,2,-1)

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Energy Properties

Formation Energy/atom

-2.28575

eV/atom

Energy/atom

-7.40680

eV/atom

Energy above Hull

0.0925

eV/atom

Uncorrected Energy

-6.8123

eV/atom

Volume/atom

12.34

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.9995

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015750

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

0.1360

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.838%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7881

smaller = more stable mixing

VEC

4.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.003

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzjgu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-770585

Reference Citation

The crystal structure and related material properties of Li2TiCo3(PO4)6 were obtained from the Materials Project database (MP-ID: mp-770585, 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_Li2TiCo3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.57004648
_cell_length_b   8.57004648
_cell_length_c   8.57004551
_cell_angle_alpha   59.92858240
_cell_angle_beta   59.92858240
_cell_angle_gamma   59.92858511
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiCo3(PO4)6
_chemical_formula_sum   'Li2 Ti1 Co3 P6 O24'
_cell_volume   444.35532756
_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  0.99102800  0.99102800  0.99102800  1.0
  Li  Li1  1  0.49747300  0.49747300  0.49747300  1.0
  Ti  Ti2  1  0.14171600  0.14171600  0.14171600  1.0
  Co  Co3  1  0.85473500  0.85473500  0.85473500  1.0
  Co  Co4  1  0.64333900  0.64333900  0.64333900  1.0
  Co  Co5  1  0.35743800  0.35743800  0.35743800  1.0
  P  P6  1  0.24966900  0.54028300  0.96406700  1.0
  P  P7  1  0.96406700  0.24966900  0.54028300  1.0
  P  P8  1  0.54028300  0.96406700  0.24966900  1.0
  P  P9  1  0.46026000  0.04517900  0.74256500  1.0
  P  P10  1  0.04517900  0.74256500  0.46026000  1.0
  P  P11  1  0.74256500  0.46026000  0.04517900  1.0
  O  O12  1  0.69421000  0.49529000  0.87761500  1.0
  O  O13  1  0.49529000  0.87761500  0.69421000  1.0
  O  O14  1  0.08573300  0.73455400  0.94107900  1.0
  O  O15  1  0.87761500  0.69421000  0.49529000  1.0
  O  O16  1  0.41774600  0.55307800  0.77178400  1.0
  O  O17  1  0.19157300  0.37650300  0.00463700  1.0
  O  O18  1  0.94107900  0.08573300  0.73455400  1.0
  O  O19  1  0.77178400  0.41774600  0.55307800  1.0
  O  O20  1  0.55307800  0.77178400  0.41774600  1.0
  O  O21  1  0.62403100  0.01281600  0.79369500  1.0
  O  O22  1  0.26774000  0.06703800  0.90959500  1.0
  O  O23  1  0.01281600  0.79369500  0.62403100  1.0
  O  O24  1  0.00463700  0.19157300  0.37650300  1.0
  O  O25  1  0.73455400  0.94107900  0.08573300  1.0
  O  O26  1  0.37650300  0.00463700  0.19157300  1.0
  O  O27  1  0.44377500  0.23832600  0.57294000  1.0
  O  O28  1  0.23832600  0.57294000  0.44377500  1.0
  O  O29  1  0.06703800  0.90959500  0.26774000  1.0
  O  O30  1  0.79369500  0.62403100  0.01281600  1.0
  O  O31  1  0.57294000  0.44377500  0.23832600  1.0
  O  O32  1  0.13072200  0.29677200  0.51099700  1.0
  O  O33  1  0.90959500  0.26774000  0.06703800  1.0
  O  O34  1  0.51099700  0.13072200  0.29677200  1.0
  O  O35  1  0.29677200  0.51099700  0.13072200  1.0

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