Li2CuSiO4

High-Entropy Materials HEA

MP-ID: mp-758311 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Li2CuSiO4

MP-ID

mp-758311

Elements

Sites

Density

3.2985

g/cm³

Volume

341.34

Å³

Cell a

5.1522

Cell b

6.2955

Cell c

10.5236

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

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
16.85	5.2618	52.8	(0,0,2)
19.18	4.6274	6.1	(1,0,1)
22.02	4.0373	14.4	(0,1,2)
22.30	3.9872	11.4	(1,1,0)
23.87	3.7285	19.3	(1,1,1)
24.18	3.6813	100.0	(1,0,2)
28.08	3.1779	3.4	(1,1,2)
28.35	3.1478	46.7	(0,2,0)
30.84	2.8996	2.5	(1,0,3)
33.16	2.7013	49.9	(0,2,2)
34.04	2.6337	35.2	(1,1,3)
34.08	2.6309	28.5	(0,0,4)
34.83	2.5761	45.5	(2,0,0)
35.89	2.5022	6.6	(2,0,1)
37.03	2.4275	7.5	(0,1,4)
37.60	2.3924	15.4	(1,2,2)
38.42	2.3431	8.4	(1,0,4)
38.72	2.3253	10.9	(2,1,1)
38.93	2.3137	4.6	(2,0,2)
41.11	2.1959	4.5	(1,1,4)
41.59	2.1717	7.5	(2,1,2)
43.59	2.0764	6.3	(2,0,3)
44.90	2.0187	3.6	(0,2,4)
45.50	1.9936	9.0	(2,2,0)

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Energy Properties

Formation Energy/atom

-2.34364

eV/atom

Energy/atom

-6.48542

eV/atom

Energy above Hull

0.0542

eV/atom

Uncorrected Energy

-6.1419

eV/atom

Volume/atom

10.67

Å³

c/a Ratio

2.0425

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9984

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011710

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.125

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

1.2558

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.662%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0516

smaller = more stable mixing

VEC

4.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.188

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwopa aaaeasvm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758311

Reference Citation

The crystal structure and related material properties of Li2CuSiO4 were obtained from the Materials Project database (MP-ID: mp-758311, 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_Li2CuSiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15223900
_cell_length_b   6.29549000
_cell_length_c   10.52363600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CuSiO4
_chemical_formula_sum   'Li8 Cu4 Si4 O16'
_cell_volume   341.34327977
_cell_formula_units_Z   4
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  0.20156800  0.98869100  0.66872400  1.0
  Li  Li1  1  0.29843200  0.98869100  0.16872400  1.0
  Li  Li2  1  0.20156800  0.51130900  0.66872400  1.0
  Li  Li3  1  0.29843200  0.51130900  0.16872400  1.0
  Li  Li4  1  0.70156800  0.48869100  0.83127600  1.0
  Li  Li5  1  0.79843200  0.48869100  0.33127600  1.0
  Li  Li6  1  0.79843200  0.01130900  0.33127600  1.0
  Li  Li7  1  0.70156800  0.01130900  0.83127600  1.0
  Cu  Cu8  1  0.81136700  0.25000000  0.58654200  1.0
  Cu  Cu9  1  0.68863300  0.25000000  0.08654200  1.0
  Cu  Cu10  1  0.31136700  0.75000000  0.91345800  1.0
  Cu  Cu11  1  0.18863300  0.75000000  0.41345800  1.0
  Si  Si12  1  0.19295400  0.25000000  0.92344900  1.0
  Si  Si13  1  0.30704600  0.25000000  0.42344900  1.0
  Si  Si14  1  0.69295400  0.75000000  0.57655100  1.0
  Si  Si15  1  0.80704600  0.75000000  0.07655100  1.0
  O  O16  1  0.30653400  0.03837000  0.84775500  1.0
  O  O17  1  0.19346600  0.03837000  0.34775500  1.0
  O  O18  1  0.87354200  0.25000000  0.91751300  1.0
  O  O19  1  0.21021500  0.25000000  0.57231100  1.0
  O  O20  1  0.28978500  0.25000000  0.07231100  1.0
  O  O21  1  0.62645800  0.25000000  0.41751300  1.0
  O  O22  1  0.30653400  0.46163000  0.84775500  1.0
  O  O23  1  0.19346600  0.46163000  0.34775500  1.0
  O  O24  1  0.69346600  0.53837000  0.15224500  1.0
  O  O25  1  0.80653400  0.53837000  0.65224500  1.0
  O  O26  1  0.71021500  0.75000000  0.92768900  1.0
  O  O27  1  0.37354200  0.75000000  0.58248700  1.0
  O  O28  1  0.78978500  0.75000000  0.42768900  1.0
  O  O29  1  0.12645800  0.75000000  0.08248700  1.0
  O  O30  1  0.80653400  0.96163000  0.65224500  1.0
  O  O31  1  0.69346600  0.96163000  0.15224500  1.0

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