Li2CuSiO4

High-Entropy Materials HEA

MP-ID: mp-760485 · Space group: P2_1 (#4)

Materials Project API

Basic Information

Formula

Li2CuSiO4

MP-ID

mp-760485

Elements

Sites

Density

3.3011

g/cm³

Volume

170.54

Å³

Cell a

4.8429

Cell b

5.0921

Cell c

6.9154

α Angle

89.76

β Angle

90.00

γ Angle

90.00

Space Group

P2_1

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
12.80	6.9154	100.0	(0,0,1)
21.63	4.1087	11.5	(0,1,1)
21.72	4.0921	11.9	(0,1,-1)
22.41	3.9669	27.0	(1,0,1)
25.38	3.5092	17.9	(1,1,0)
25.77	3.4577	6.5	(0,0,2)
28.49	3.1330	18.1	(1,1,1)
28.56	3.1257	67.0	(1,1,-1)
31.21	2.8662	3.1	(0,1,2)
31.33	2.8549	4.4	(0,1,-2)
35.25	2.5460	45.8	(0,2,0)
36.43	2.4666	24.1	(1,1,2)
36.54	2.4594	21.4	(1,1,-2)
37.13	2.4214	40.0	(2,0,0)
37.59	2.3925	7.5	(0,2,1)
37.70	2.3860	9.5	(0,2,-1)
39.08	2.3051	9.4	(0,0,3)
39.43	2.2854	12.7	(2,0,1)
40.01	2.2536	2.0	(1,2,0)
42.13	2.1450	1.1	(1,2,1)
42.22	2.1403	1.0	(1,2,-1)
43.48	2.0814	1.8	(1,0,3)
44.08	2.0543	2.9	(0,2,2)
44.27	2.0461	3.4	(0,2,-2)

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Energy Properties

Formation Energy/atom

-2.27851

eV/atom

Energy/atom

-6.42029

eV/atom

Energy above Hull

0.1194

eV/atom

Uncorrected Energy

-6.0768

eV/atom

Volume/atom

10.66

Å³

c/a Ratio

1.4280

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9664

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011530

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)

aaabyqrw aaadbbul

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-760485

Reference Citation

The crystal structure and related material properties of Li2CuSiO4 were obtained from the Materials Project database (MP-ID: mp-760485, 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   4.84285500
_cell_length_b   5.09211900
_cell_length_c   6.91543582
_cell_angle_alpha   89.75773998
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CuSiO4
_chemical_formula_sum   'Li4 Cu2 Si2 O8'
_cell_volume   170.53584722
_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  0.00583000  0.17456700  0.26341700  1.0
  Li  Li1  1  0.49568100  0.18861700  0.49300400  1.0
  Li  Li2  1  0.99568100  0.81138300  0.50699600  1.0
  Li  Li3  1  0.50583000  0.82543300  0.73658300  1.0
  Cu  Cu4  1  0.51844600  0.24716600  0.00331900  1.0
  Cu  Cu5  1  0.01844600  0.75283400  0.99668100  1.0
  Si  Si6  1  0.99231400  0.30442700  0.74007200  1.0
  Si  Si7  1  0.49231400  0.69557300  0.25992800  1.0
  O  O8  1  0.11936700  0.18344400  0.94929800  1.0
  O  O9  1  0.10741100  0.17855900  0.54296800  1.0
  O  O10  1  0.65607700  0.23723800  0.74825300  1.0
  O  O11  1  0.05883700  0.62566800  0.74301700  1.0
  O  O12  1  0.55883700  0.37433200  0.25698300  1.0
  O  O13  1  0.15607700  0.76276200  0.25174700  1.0
  O  O14  1  0.60741100  0.82144100  0.45703200  1.0
  O  O15  1  0.61936700  0.81655600  0.05070200  1.0

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