Li3Co2(SiO4)2

High-Entropy Materials HEA

MP-ID: mp-759510 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Li3Co2(SiO4)2

MP-ID

mp-759510

Elements

Sites

Density

3.0549

g/cm³

Volume

175.49

Å³

Cell a

5.2297

Cell b

5.2309

Cell c

6.4170

α Angle

89.83

β Angle

89.88

γ Angle

88.59

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
16.96	5.2293	6.5	(0,1,0)
16.96	5.2281	6.7	(1,0,0)
21.89	4.0594	100.0	(0,1,1)
21.91	4.0573	99.7	(1,0,1)
21.95	4.0491	92.5	(1,0,-1)
21.96	4.0481	92.3	(0,1,-1)
24.37	3.6525	46.3	(1,-1,0)
27.54	3.2387	19.0	(1,1,1)
27.63	3.2287	33.9	(1,1,-1)
27.81	3.2085	12.5	(0,0,2)
28.10	3.1750	14.5	(1,-1,-1)
28.12	3.1735	14.2	(1,-1,1)
32.70	2.7383	32.1	(0,1,2)
32.72	2.7371	31.8	(1,0,2)
32.78	2.7321	40.4	(1,0,-2)
32.79	2.7313	40.3	(0,1,-2)
34.30	2.6147	78.7	(0,2,0)
34.30	2.6140	78.9	(2,0,0)
36.83	2.4405	5.0	(1,1,2)
36.96	2.4320	2.4	(1,1,-2)
37.09	2.4238	10.8	(0,2,1)
37.11	2.4226	10.9	(2,0,1)
37.17	2.4191	9.7	(2,0,-1)
37.17	2.4190	9.7	(0,2,-1)

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Energy Properties

Formation Energy/atom

-2.40010

eV/atom

Energy/atom

-7.09529

eV/atom

Energy above Hull

0.0593

eV/atom

Uncorrected Energy

-6.5105

eV/atom

Volume/atom

11.70

Å³

c/a Ratio

1.2270

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.039890

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 (1)

aaaeaedi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759510

Reference Citation

The crystal structure and related material properties of Li3Co2(SiO4)2 were obtained from the Materials Project database (MP-ID: mp-759510, 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_Li3Co2(SiO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22969095
_cell_length_b   5.23094021
_cell_length_c   6.41702061
_cell_angle_alpha   89.83289922
_cell_angle_beta   89.87707029
_cell_angle_gamma   88.58526747
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Co2(SiO4)2
_chemical_formula_sum   'Li3 Co2 Si2 O8'
_cell_volume   175.49066869
_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  0.81253900  0.80918300  0.75254400  1.0
  Li  Li1  1  0.68502700  0.31536400  0.49993600  1.0
  Li  Li2  1  0.19084700  0.18718200  0.24723500  1.0
  Co  Co3  1  0.82289200  0.81782900  0.24324200  1.0
  Co  Co4  1  0.18180300  0.17718200  0.75663100  1.0
  Si  Si5  1  0.67613000  0.32491200  0.99980300  1.0
  Si  Si6  1  0.31683200  0.68297700  0.50010000  1.0
  O  O7  1  0.80777300  0.20153100  0.78404900  1.0
  O  O8  1  0.79795300  0.19295600  0.21543200  1.0
  O  O9  1  0.73162700  0.63156200  0.00585500  1.0
  O  O10  1  0.63430700  0.71361000  0.49108500  1.0
  O  O11  1  0.36857700  0.26714200  0.99319400  1.0
  O  O12  1  0.28508500  0.36664500  0.50993700  1.0
  O  O13  1  0.18995900  0.81775300  0.70779400  1.0
  O  O14  1  0.18313500  0.80968700  0.29316900  1.0

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