Li2Cu2(Si2O5)3

High-Entropy Materials HEA

MP-ID: mp-757870 · Space group: Cmce (#64)

Materials Project API

Basic Information

Formula

Li2Cu2(Si2O5)3

MP-ID

mp-757870

Elements

Sites

100

Density

2.8908

g/cm³

Volume

1,262.53

Å³

Cell a

11.2207

Cell b

11.2207

Cell c

10.1860

α Angle

90.00

β Angle

90.00

γ Angle

100.12

Space Group

Cmce

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Orthorhombic C

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
10.28	8.6029	83.6	(1,-1,0)
12.29	7.2039	100.0	(1,1,0)
13.47	6.5724	6.1	(1,-1,1)
16.05	5.5232	71.5	(2,0,0)
17.41	5.0930	27.4	(0,0,2)
18.27	4.8553	72.6	(2,0,1)
19.19	4.6251	5.8	(1,0,2)
20.26	4.3826	19.7	(1,-1,2)
20.65	4.3014	13.5	(2,-2,0)
21.37	4.1587	3.6	(1,1,2)
22.44	3.9626	9.7	(2,-2,1)
23.76	3.7441	33.4	(2,0,2)
24.10	3.6932	10.3	(3,-1,0)
24.17	3.6818	19.8	(2,-1,2)
24.72	3.6019	21.1	(2,2,0)
25.66	3.4720	30.4	(3,-1,1)
26.83	3.3225	30.7	(3,1,0)
27.14	3.2862	8.3	(2,-2,2)
27.48	3.2455	36.1	(1,0,3)
28.06	3.1798	36.5	(3,-2,1)
28.25	3.1587	57.9	(3,1,1)
28.26	3.1583	1.3	(1,-1,3)
29.88	2.9898	60.1	(3,-1,2)
29.95	2.9839	2.3	(3,0,2)

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Energy Properties

Formation Energy/atom

-2.68676

eV/atom

Energy/atom

-7.43826

eV/atom

Energy above Hull

0.1208

eV/atom

Uncorrected Energy

-7.0261

eV/atom

Volume/atom

12.63

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006340

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.240

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0531

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7556

J/mol·K

Ω Parameter

1.7034

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.795%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8761

smaller = more stable mixing

VEC

4.320

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.995

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7597

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaabslox

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-757870

Reference Citation

The crystal structure and related material properties of Li2Cu2(Si2O5)3 were obtained from the Materials Project database (MP-ID: mp-757870, 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

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Li2Cu2(Si2O5)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.22073612
_cell_length_b   11.22073612
_cell_length_c   10.18600100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   100.11588313
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Cu2(Si2O5)3
_chemical_formula_sum   'Li8 Cu8 Si24 O60'
_cell_volume   1262.53106752
_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  0.49618900  0.00381100  0.25000000  1.0
  Li  Li1  1  0.00381100  0.49618900  0.75000000  1.0
  Li  Li2  1  0.59713300  0.40286700  0.74296900  1.0
  Li  Li3  1  0.90286700  0.09713300  0.24296900  1.0
  Li  Li4  1  0.40286700  0.59713300  0.25703100  1.0
  Li  Li5  1  0.09713300  0.90286700  0.75703100  1.0
  Li  Li6  1  0.99618900  0.50381100  0.25000000  1.0
  Li  Li7  1  0.50381100  0.99618900  0.75000000  1.0
  Cu  Cu8  1  0.24767500  0.24767500  0.00000000  1.0
  Cu  Cu9  1  0.15786500  0.34213500  0.25000000  1.0
  Cu  Cu10  1  0.34213500  0.15786500  0.75000000  1.0
  Cu  Cu11  1  0.25232500  0.25232500  0.50000000  1.0
  Cu  Cu12  1  0.74767500  0.74767500  0.50000000  1.0
  Cu  Cu13  1  0.84213500  0.65786500  0.75000000  1.0
  Cu  Cu14  1  0.65786500  0.84213500  0.25000000  1.0
  Cu  Cu15  1  0.75232500  0.75232500  0.00000000  1.0
  Si  Si16  1  0.18106300  0.04192800  0.18707300  1.0
  Si  Si17  1  0.04192800  0.18106300  0.81292700  1.0
  Si  Si18  1  0.57979500  0.19471200  0.54396900  1.0
  Si  Si19  1  0.19471200  0.57979500  0.45603100  1.0
  Si  Si20  1  0.07979500  0.69471200  0.95603100  1.0
  Si  Si21  1  0.69471200  0.07979500  0.04396900  1.0
  Si  Si22  1  0.31893700  0.45807200  0.68707300  1.0
  Si  Si23  1  0.45807200  0.31893700  0.31292700  1.0
  Si  Si24  1  0.76073700  0.01759900  0.51573300  1.0
  Si  Si25  1  0.51759900  0.26073700  0.01573300  1.0
  Si  Si26  1  0.01759900  0.76073700  0.48426700  1.0
  Si  Si27  1  0.26073700  0.51759900  0.98426700  1.0
  Si  Si28  1  0.98240100  0.23926300  0.51573300  1.0
  Si  Si29  1  0.73926300  0.48240100  0.01573300  1.0
  Si  Si30  1  0.23926300  0.98240100  0.48426700  1.0
  Si  Si31  1  0.48240100  0.73926300  0.98426700  1.0
  Si  Si32  1  0.68106300  0.54192800  0.31292700  1.0
  Si  Si33  1  0.54192800  0.68106300  0.68707300  1.0
  Si  Si34  1  0.92020500  0.30528800  0.04396900  1.0
  Si  Si35  1  0.42020500  0.80528800  0.45603100  1.0
  Si  Si36  1  0.80528800  0.42020500  0.54396900  1.0
  Si  Si37  1  0.30528800  0.92020500  0.95603100  1.0
  Si  Si38  1  0.95807200  0.81893700  0.18707300  1.0
  Si  Si39  1  0.81893700  0.95807200  0.81292700  1.0
  O  O40  1  0.24476700  0.02312800  0.32877400  1.0
  O  O41  1  0.02312800  0.24476700  0.67122600  1.0
  O  O42  1  0.15471400  0.17588700  0.15534900  1.0
  O  O43  1  0.17588700  0.15471400  0.84465100  1.0
  O  O44  1  0.09347800  0.23624100  0.41693700  1.0
  O  O45  1  0.23624100  0.09347800  0.58306300  1.0
  O  O46  1  0.26375900  0.40652200  0.08306300  1.0
  O  O47  1  0.40652200  0.26375900  0.91693700  1.0
  O  O48  1  0.34528600  0.32411300  0.65534900  1.0
  O  O49  1  0.32411300  0.34528600  0.34465100  1.0
  O  O50  1  0.65676300  0.01254400  0.18036500  1.0
  O  O51  1  0.01254400  0.65676300  0.81963500  1.0
  O  O52  1  0.15676300  0.51254400  0.31963500  1.0
  O  O53  1  0.51254400  0.15676300  0.68036500  1.0
  O  O54  1  0.22262300  0.49450900  0.57931300  1.0
  O  O55  1  0.99450900  0.72262300  0.07931300  1.0
  O  O56  1  0.72262300  0.99450900  0.92068700  1.0
  O  O57  1  0.49450900  0.22262300  0.42068700  1.0
  O  O58  1  0.14370300  0.58342700  0.01065100  1.0
  O  O59  1  0.64370300  0.08342700  0.48934900  1.0
  O  O60  1  0.08342700  0.64370300  0.51065100  1.0
  O  O61  1  0.58342700  0.14370300  0.98934900  1.0
  O  O62  1  0.47687200  0.25523300  0.17122600  1.0
  O  O63  1  0.25523300  0.47687200  0.82877400  1.0
  O  O64  1  0.61816300  0.38183700  0.98238600  1.0
  O  O65  1  0.95092000  0.04908000  0.81813900  1.0
  O  O66  1  0.88183700  0.11816300  0.48238600  1.0
  O  O67  1  0.32041100  0.67958900  0.42802200  1.0
  O  O68  1  0.04908000  0.95092000  0.18186100  1.0
  O  O69  1  0.17958900  0.82041100  0.92802200  1.0
  O  O70  1  0.45092000  0.54908000  0.68186100  1.0
  O  O71  1  0.11816300  0.88183700  0.51761400  1.0
  O  O72  1  0.38183700  0.61816300  0.01761400  1.0
  O  O73  1  0.82041100  0.17958900  0.07197800  1.0
  O  O74  1  0.54908000  0.45092000  0.31813900  1.0
  O  O75  1  0.67958900  0.32041100  0.57197800  1.0
  O  O76  1  0.74476700  0.52312800  0.17122600  1.0
  O  O77  1  0.52312800  0.74476700  0.82877400  1.0
  O  O78  1  0.85629700  0.41657300  0.98934900  1.0
  O  O79  1  0.41657300  0.85629700  0.01065100  1.0
  O  O80  1  0.35629700  0.91657300  0.51065100  1.0
  O  O81  1  0.91657300  0.35629700  0.48934900  1.0
  O  O82  1  0.00549100  0.27737700  0.92068700  1.0
  O  O83  1  0.77737700  0.50549100  0.42068700  1.0
  O  O84  1  0.50549100  0.77737700  0.57931300  1.0
  O  O85  1  0.27737700  0.00549100  0.07931300  1.0
  O  O86  1  0.98745600  0.34323700  0.18036500  1.0
  O  O87  1  0.48745600  0.84323700  0.31963500  1.0
  O  O88  1  0.34323700  0.98745600  0.81963500  1.0
  O  O89  1  0.84323700  0.48745600  0.68036500  1.0
  O  O90  1  0.65471400  0.67588700  0.34465100  1.0
  O  O91  1  0.67588700  0.65471400  0.65534900  1.0
  O  O92  1  0.59347800  0.73624100  0.08306300  1.0
  O  O93  1  0.73624100  0.59347800  0.91693700  1.0
  O  O94  1  0.76375900  0.90652200  0.41693700  1.0
  O  O95  1  0.90652200  0.76375800  0.58306300  1.0
  O  O96  1  0.82411300  0.84528600  0.15534900  1.0
  O  O97  1  0.84528600  0.82411300  0.84465100  1.0
  O  O98  1  0.97687200  0.75523300  0.32877400  1.0
  O  O99  1  0.75523300  0.97687200  0.67122600  1.0

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