Li2CuSiO4

High-Entropy Materials HEA

MP-ID: mp-758708 · Space group: Pna2_1 (#33)

Materials Project API

Basic Information

Formula

Li2CuSiO4

MP-ID

mp-758708

Elements

Sites

Density

3.3418

g/cm³

Volume

336.92

Å³

Cell a

5.0482

Cell b

6.1539

Cell c

10.8454

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
16.35	5.4227	4.2	(0,0,2)
16.56	5.3523	20.2	(0,1,1)
21.85	4.0685	89.2	(0,1,2)
22.78	3.9030	100.0	(1,1,0)
24.09	3.6949	13.2	(1,0,2)
24.24	3.6724	41.0	(1,1,1)
28.17	3.1678	32.1	(1,1,2)
28.64	3.1171	10.2	(0,1,3)
29.02	3.0770	9.7	(0,2,0)
33.04	2.7114	34.2	(0,0,4)
33.48	2.6762	70.3	(0,2,2)
35.57	2.5241	68.3	(2,0,0)
36.20	2.4812	22.1	(0,1,4)
37.66	2.3886	26.6	(1,0,4)
38.06	2.3645	53.9	(1,2,2)
39.38	2.2883	4.0	(2,0,2)
40.51	2.2268	9.5	(1,1,4)
42.13	2.1449	30.0	(2,1,2)
44.54	2.0343	4.0	(0,2,4)
46.54	1.9515	10.2	(2,2,0)
47.38	1.9186	9.3	(0,3,2)
47.87	1.9004	13.0	(1,3,0)
47.98	1.8960	2.4	(1,1,5)
48.23	1.8868	9.9	(1,2,4)

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Energy Properties

Formation Energy/atom

-2.32995

eV/atom

Energy/atom

-6.47173

eV/atom

Energy above Hull

0.0679

eV/atom

Uncorrected Energy

-6.1282

eV/atom

Volume/atom

10.53

Å³

c/a Ratio

2.1484

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9983

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011870

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)

aaabwpqx aaadzbup

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758708

Reference Citation

The crystal structure and related material properties of Li2CuSiO4 were obtained from the Materials Project database (MP-ID: mp-758708, 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   5.04816600
_cell_length_b   6.15391600
_cell_length_c   10.84543400
_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   336.92413896
_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  0.76008100  0.49777400  0.17287300  1.0
  Li  Li1  1  0.75946500  0.75432100  0.91421200  1.0
  Li  Li2  1  0.75946500  0.74567900  0.41421200  1.0
  Li  Li3  1  0.76008100  0.00222600  0.67287300  1.0
  Li  Li4  1  0.26008100  0.99777400  0.32712700  1.0
  Li  Li5  1  0.25946500  0.25432100  0.58578800  1.0
  Li  Li6  1  0.25946500  0.24567900  0.08578800  1.0
  Li  Li7  1  0.26008100  0.50222600  0.82712700  1.0
  Cu  Cu8  1  0.25223400  0.75664600  0.58269300  1.0
  Cu  Cu9  1  0.25223400  0.74335400  0.08269300  1.0
  Cu  Cu10  1  0.75223400  0.25664600  0.91730700  1.0
  Cu  Cu11  1  0.75223400  0.24335400  0.41730700  1.0
  Si  Si12  1  0.26395100  0.49460600  0.33708100  1.0
  Si  Si13  1  0.26395100  0.00539400  0.83708100  1.0
  Si  Si14  1  0.76395100  0.99460600  0.16291900  1.0
  Si  Si15  1  0.76395100  0.50539400  0.66291900  1.0
  O  O16  1  0.09053200  0.50374300  0.66488000  1.0
  O  O17  1  0.15798100  0.50372100  0.19286000  1.0
  O  O18  1  0.16023300  0.78480000  0.90974700  1.0
  O  O19  1  0.65877300  0.72834200  0.59282500  1.0
  O  O20  1  0.65877300  0.77165800  0.09282500  1.0
  O  O21  1  0.16023300  0.71520000  0.40974700  1.0
  O  O22  1  0.15798100  0.99627900  0.69286000  1.0
  O  O23  1  0.09053200  0.99625700  0.16488000  1.0
  O  O24  1  0.59053200  0.00374300  0.83512000  1.0
  O  O25  1  0.65798100  0.00372100  0.30714000  1.0
  O  O26  1  0.66023300  0.28480000  0.59025300  1.0
  O  O27  1  0.15877300  0.22834200  0.90717500  1.0
  O  O28  1  0.15877300  0.27165800  0.40717500  1.0
  O  O29  1  0.66023300  0.21520000  0.09025300  1.0
  O  O30  1  0.65798100  0.49627900  0.80714000  1.0
  O  O31  1  0.59053200  0.49625700  0.33512000  1.0

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