Li2CuSiO4

High-Entropy Materials HEA

MP-ID: mp-758325 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Li2CuSiO4

MP-ID

mp-758325

Elements

Sites

Density

3.2893

g/cm³

Volume

342.29

Å³

Cell a

5.0334

Cell b

6.3496

Cell c

10.7218

α Angle

87.33

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

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
13.96	6.3427	100.0	(0,1,0)
16.55	5.3551	1.7	(0,0,2)
22.22	4.0008	44.0	(0,1,-2)
22.55	3.9427	15.5	(1,1,0)
23.82	3.7352	7.5	(1,1,1)
24.27	3.6676	12.4	(1,0,2)
27.71	3.2199	58.1	(1,1,2)
28.14	3.1713	6.7	(0,2,0)
28.50	3.1320	19.6	(1,1,-2)
30.70	2.9120	5.9	(1,0,3)
32.13	2.7863	20.6	(0,2,2)
33.47	2.6775	25.9	(0,0,4)
33.50	2.6746	29.3	(0,2,-2)
34.13	2.6273	5.2	(1,2,1)
34.79	2.5789	7.0	(1,2,-1)
35.68	2.5167	53.7	(2,0,0)
35.79	2.5090	1.4	(0,1,4)
36.87	2.4377	9.2	(1,2,2)
37.05	2.4266	4.0	(0,1,-4)
38.07	2.3639	6.6	(1,0,4)
38.10	2.3619	7.4	(1,2,-2)
38.48	2.3393	15.9	(2,1,0)
39.57	2.2777	1.8	(2,0,2)
40.16	2.2455	13.6	(1,1,4)

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Energy Properties

Formation Energy/atom

-2.32089

eV/atom

Energy/atom

-6.46267

eV/atom

Energy above Hull

0.0770

eV/atom

Uncorrected Energy

-6.1192

eV/atom

Volume/atom

10.70

Å³

c/a Ratio

2.1301

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9899

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011660

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 (1)

aaacypcx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758325

Reference Citation

The crystal structure and related material properties of Li2CuSiO4 were obtained from the Materials Project database (MP-ID: mp-758325, 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_Li2CuSiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03337800
_cell_length_b   6.34956200
_cell_length_c   10.72181639
_cell_angle_alpha   87.32818619
_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   342.29402176
_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  0.31991100  0.00629200  0.58725100  1.0
  Li  Li1  1  0.18008900  0.00629200  0.08725100  1.0
  Li  Li2  1  0.31797500  0.76077300  0.83318000  1.0
  Li  Li3  1  0.18202500  0.76077300  0.33318000  1.0
  Li  Li4  1  0.81797500  0.23922700  0.66682000  1.0
  Li  Li5  1  0.68202500  0.23922700  0.16682000  1.0
  Li  Li6  1  0.81991100  0.99370800  0.91274900  1.0
  Li  Li7  1  0.68008900  0.99370800  0.41274900  1.0
  Cu  Cu8  1  0.27817000  0.51048400  0.58478300  1.0
  Cu  Cu9  1  0.22183000  0.51048400  0.08478300  1.0
  Cu  Cu10  1  0.77817000  0.48951600  0.91521700  1.0
  Cu  Cu11  1  0.72183000  0.48951600  0.41521700  1.0
  Si  Si12  1  0.81824500  0.75986300  0.66562200  1.0
  Si  Si13  1  0.68175500  0.75986300  0.16562200  1.0
  Si  Si14  1  0.31824500  0.24013700  0.83437800  1.0
  Si  Si15  1  0.18175500  0.24013700  0.33437800  1.0
  O  O16  1  0.71488400  0.97605600  0.59512800  1.0
  O  O17  1  0.78511600  0.97605600  0.09512800  1.0
  O  O18  1  0.70849400  0.74714000  0.81155500  1.0
  O  O19  1  0.14881200  0.74904700  0.66774800  1.0
  O  O20  1  0.79150600  0.74714000  0.31155500  1.0
  O  O21  1  0.35118800  0.74904700  0.16774800  1.0
  O  O22  1  0.71008100  0.54986900  0.59138500  1.0
  O  O23  1  0.78991900  0.54986900  0.09138500  1.0
  O  O24  1  0.21008100  0.45013100  0.90861500  1.0
  O  O25  1  0.28991900  0.45013100  0.40861500  1.0
  O  O26  1  0.64881200  0.25095300  0.83225200  1.0
  O  O27  1  0.20849400  0.25286000  0.68844500  1.0
  O  O28  1  0.85118800  0.25095300  0.33225200  1.0
  O  O29  1  0.29150600  0.25286000  0.18844500  1.0
  O  O30  1  0.21488400  0.02394400  0.90487200  1.0
  O  O31  1  0.28511600  0.02394400  0.40487200  1.0

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