Li2CuSiO4

High-Entropy Materials HEA

MP-ID: mp-758743 · Space group: Pna2_1 (#33)

Materials Project API

Basic Information

Formula

Li2CuSiO4

MP-ID

mp-758743

Elements

Sites

Density

3.2748

g/cm³

Volume

343.81

Å³

Cell a

5.0130

Cell b

6.3390

Cell c

10.8193

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pna2_1

Point Group

mm2

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
16.39	5.4097	3.6	(0,0,2)
21.60	4.1149	93.5	(0,1,2)
22.61	3.9320	100.0	(1,1,0)
24.08	3.6956	13.9	(1,1,1)
24.21	3.6770	10.7	(1,0,2)
28.05	3.1806	28.5	(1,1,2)
28.15	3.1695	7.9	(0,2,0)
30.54	2.9276	7.4	(1,0,3)
32.75	2.7347	60.4	(0,2,2)
33.12	2.7048	27.1	(0,0,4)
33.72	2.6578	10.6	(1,1,3)
34.49	2.6004	10.6	(1,2,1)
35.83	2.5065	53.1	(2,0,0)
36.10	2.4878	20.6	(0,1,4)
36.81	2.4418	3.3	(2,0,1)
37.46	2.4007	18.0	(1,2,2)
37.79	2.3804	9.0	(1,0,4)
39.55	2.2786	3.0	(2,1,1)
39.63	2.2742	1.7	(2,0,2)
40.48	2.2285	7.8	(1,1,4)
42.01	2.1506	8.5	(1,2,3)
42.22	2.1406	17.9	(2,1,2)
44.01	2.0575	2.9	(0,2,4)
45.67	1.9867	2.7	(1,0,5)

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Energy Properties

Formation Energy/atom

-2.32219

eV/atom

Energy/atom

-6.46396

eV/atom

Energy above Hull

0.0757

eV/atom

Uncorrected Energy

-6.1205

eV/atom

Volume/atom

10.74

Å³

c/a Ratio

2.1583

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

0.011630

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)

aaabwopr aaaeaxud

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758743

Reference Citation

The crystal structure and related material properties of Li2CuSiO4 were obtained from the Materials Project database (MP-ID: mp-758743, 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   5.01297000
_cell_length_b   6.33903900
_cell_length_c   10.81931400
_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   343.80980217
_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  0.80103700  0.86987600  0.07738200  1.0
  Li  Li1  1  0.19508000  0.11973000  0.16604800  1.0
  Li  Li2  1  0.69508000  0.61973000  0.33395200  1.0
  Li  Li3  1  0.30103700  0.36987600  0.42261800  1.0
  Li  Li4  1  0.69896300  0.86987600  0.57738200  1.0
  Li  Li5  1  0.30492000  0.11973000  0.66604800  1.0
  Li  Li6  1  0.80492000  0.61973000  0.83395200  1.0
  Li  Li7  1  0.19896300  0.36987600  0.92261800  1.0
  Cu  Cu8  1  0.20383800  0.61654900  0.16827400  1.0
  Cu  Cu9  1  0.70383800  0.11654900  0.33172600  1.0
  Cu  Cu10  1  0.29616200  0.61654900  0.66827400  1.0
  Cu  Cu11  1  0.79616200  0.11654900  0.83172600  1.0
  Si  Si12  1  0.69009100  0.36732400  0.08542900  1.0
  Si  Si13  1  0.19009100  0.86732400  0.41457100  1.0
  Si  Si14  1  0.80990900  0.36732400  0.58542900  1.0
  Si  Si15  1  0.30990900  0.86732400  0.91457100  1.0
  O  O16  1  0.20363900  0.86690900  0.05887000  1.0
  O  O17  1  0.36104300  0.36623900  0.08706700  1.0
  O  O18  1  0.79709600  0.58161800  0.15761900  1.0
  O  O19  1  0.79723200  0.15345700  0.15686800  1.0
  O  O20  1  0.29723200  0.65345700  0.34313200  1.0
  O  O21  1  0.29709600  0.08161800  0.34238100  1.0
  O  O22  1  0.86104300  0.86623900  0.41293300  1.0
  O  O23  1  0.70363900  0.36690900  0.44113000  1.0
  O  O24  1  0.29636100  0.86690900  0.55887000  1.0
  O  O25  1  0.13895700  0.36623900  0.58706700  1.0
  O  O26  1  0.70290400  0.58161800  0.65761900  1.0
  O  O27  1  0.70276800  0.15345700  0.65686800  1.0
  O  O28  1  0.20276800  0.65345700  0.84313200  1.0
  O  O29  1  0.20290400  0.08161800  0.84238100  1.0
  O  O30  1  0.63895700  0.86623900  0.91293300  1.0
  O  O31  1  0.79636100  0.36690900  0.94113000  1.0

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