Li3Co2(SiO4)2

High-Entropy Materials HEA

MP-ID: mp-781591 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

Li3Co2(SiO4)2

MP-ID

mp-781591

Elements

Sites

Density

3.1147

g/cm³

Volume

344.25

Å³

Cell a

6.4308

Cell b

5.0531

Cell c

10.5942

α Angle

89.52

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
16.12	5.4972	95.8	(1,0,1)
16.74	5.2969	14.0	(0,0,2)
17.55	5.0530	1.6	(0,1,0)
21.74	4.0885	58.2	(1,0,2)
22.38	3.9732	93.3	(1,1,0)
23.87	3.7283	89.5	(1,1,1)
23.97	3.7121	100.0	(1,1,-1)
24.24	3.6716	14.4	(0,1,2)
24.45	3.6409	8.6	(0,1,-2)
27.74	3.2154	12.8	(2,0,0)
27.98	3.1885	6.8	(1,1,2)
28.17	3.1684	6.2	(1,1,-2)
28.84	3.0953	79.9	(1,0,3)
32.58	2.7486	98.6	(2,0,2)
33.85	2.6485	58.9	(0,0,4)
35.53	2.5265	93.3	(0,2,0)
37.17	2.4190	45.5	(2,1,2)
37.31	2.4101	43.6	(2,1,-2)
38.23	2.3539	17.1	(0,1,4)
38.51	2.3377	15.4	(0,1,-4)
39.18	2.2995	11.3	(1,2,1)
39.31	2.2918	4.6	(1,2,-1)
39.65	2.2729	3.4	(0,2,-2)
40.82	2.2105	1.6	(1,1,4)

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Energy Properties

Formation Energy/atom

-2.40067

eV/atom

Energy/atom

-7.09586

eV/atom

Energy above Hull

0.0587

eV/atom

Uncorrected Energy

-6.5111

eV/atom

Volume/atom

11.48

Å³

c/a Ratio

1.6474

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.040670

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.133

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1945

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9307

J/mol·K

Ω Parameter

0.5875

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.742%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0156

smaller = more stable mixing

VEC

4.067

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.815

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8616

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabuohk aaaeamhh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-781591

Reference Citation

The crystal structure and related material properties of Li3Co2(SiO4)2 were obtained from the Materials Project database (MP-ID: mp-781591, 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_Li3Co2(SiO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43082300
_cell_length_b   5.05312400
_cell_length_c   10.59416108
_cell_angle_alpha   89.51786582
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Co2(SiO4)2
_chemical_formula_sum   'Li6 Co4 Si4 O16'
_cell_volume   344.25297947
_cell_formula_units_Z   2
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  0.24117200  0.24048700  0.84108500  1.0
  Li  Li1  1  0.75882800  0.24048700  0.34108500  1.0
  Li  Li2  1  0.75154100  0.74051300  0.65939600  1.0
  Li  Li3  1  0.50803800  0.74669300  0.42272200  1.0
  Li  Li4  1  0.49196200  0.74669300  0.92272200  1.0
  Li  Li5  1  0.24845900  0.74051300  0.15939600  1.0
  Co  Co6  1  0.23376900  0.72909100  0.66526600  1.0
  Co  Co7  1  0.76623100  0.72909100  0.16526600  1.0
  Co  Co8  1  0.74409400  0.24691600  0.83219500  1.0
  Co  Co9  1  0.25590600  0.24691600  0.33219500  1.0
  Si  Si10  1  0.00546700  0.73722800  0.41058300  1.0
  Si  Si11  1  0.99453300  0.73722800  0.91058300  1.0
  Si  Si12  1  0.51225600  0.23558900  0.09185800  1.0
  Si  Si13  1  0.48774400  0.23558900  0.59185800  1.0
  O  O14  1  0.21956000  0.86321500  0.34268400  1.0
  O  O15  1  0.21167000  0.84645000  0.84256600  1.0
  O  O16  1  0.99952700  0.80110400  0.05983600  1.0
  O  O17  1  0.01358600  0.41480400  0.38457500  1.0
  O  O18  1  0.98641400  0.41480400  0.88457500  1.0
  O  O19  1  0.00047300  0.80110400  0.55983600  1.0
  O  O20  1  0.78833000  0.84645000  0.34256600  1.0
  O  O21  1  0.78044000  0.86321500  0.84268400  1.0
  O  O22  1  0.71081300  0.35528300  0.16829000  1.0
  O  O23  1  0.69994000  0.34566200  0.66325800  1.0
  O  O24  1  0.49180100  0.33927800  0.44219500  1.0
  O  O25  1  0.51663800  0.90822500  0.09592900  1.0
  O  O26  1  0.48336200  0.90822500  0.59592900  1.0
  O  O27  1  0.50819900  0.33927800  0.94219500  1.0
  O  O28  1  0.30006000  0.34566200  0.16325800  1.0
  O  O29  1  0.28918700  0.35528300  0.66829000  1.0

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