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Na2Cu(Si2O5)2

High-Entropy Materials HEA

MP-ID: mp-689393 · Space group: P-1 (#2)

Basic Information

Formula
Na2Cu(Si2O5)2
MP-ID
mp-689393
Elements
4
Sites
34
Density
2.8230
g/cm³
Volume
449.23
ų
Cell a
7.0029
Å
Cell b
7.7926
Å
Cell c
9.8705
Å
α Angle
105.87
°
β Angle
99.03
°
γ Angle
114.33
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
9.79 9.0341 9.4 (0,0,1)
13.34 6.6363 17.9 (0,1,-1)
13.46 6.5807 63.7 (0,1,0)
14.35 6.1720 35.1 (1,-1,0)
14.59 6.0719 5.5 (1,0,0)
14.87 5.9589 4.6 (1,0,-1)
17.07 5.1932 18.1 (1,-1,1)
17.72 5.0045 34.4 (1,-1,-1)
19.21 4.6212 15.4 (0,1,-2)
19.44 4.5652 7.4 (0,1,1)
19.65 4.5171 33.1 (0,0,2)
19.97 4.4460 19.4 (1,0,1)
20.58 4.3151 2.8 (1,0,-2)
22.24 3.9974 21.8 (1,1,-1)
23.50 3.7864 12.2 (1,-2,1)
23.80 3.7382 24.4 (1,-2,0)
23.95 3.7161 26.1 (1,-1,2)
24.24 3.6716 9.6 (1,1,0)
24.46 3.6397 23.7 (1,1,-2)
24.88 3.5781 2.5 (1,-1,-2)
25.08 3.5501 17.7 (0,2,-1)
26.15 3.4076 100.0 (2,-1,-1)
27.10 3.2903 99.8 (0,2,0)
27.11 3.2889 58.7 (1,-2,2)
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Energy Properties

Formation Energy/atom
-0.82356
eV/atom
Energy/atom
-5.40965
eV/atom
Energy above Hull
1.9793
eV/atom
Uncorrected Energy
-5.0055
eV/atom
Volume/atom
13.21
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
3.4784
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.007740
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.588
Element Family
Metalloid-Nonmetal
Solute Fraction
0.412
Interstitial Fraction
0.235

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0710
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9044
J/mol·K
Ω Parameter
0.8424
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
46.823%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9375
smaller = more stable mixing
VEC
4.059
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.842
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7726
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-689393
Reference Citation

The crystal structure and related material properties of Na2Cu(Si2O5)2 were obtained from the Materials Project database (MP-ID: mp-689393, 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…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Na2Cu(Si2O5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.00289700
_cell_length_b   7.79261588
_cell_length_c   9.87051391
_cell_angle_alpha   105.86850242
_cell_angle_beta   99.03010632
_cell_angle_gamma   114.32529899
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2Cu(Si2O5)2
_chemical_formula_sum   'Na4 Cu2 Si8 O20'
_cell_volume   449.23267984
_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
  Na  Na0  1  0.65846800  0.75676000  0.02469200  1.0
  Na  Na1  1  0.34153200  0.24324000  0.97530800  1.0
  Na  Na2  1  0.73370300  0.28201300  0.57905000  1.0
  Na  Na3  1  0.26629700  0.71798700  0.42095000  1.0
  Cu  Cu4  1  0.23298300  0.27330100  0.57325000  1.0
  Cu  Cu5  1  0.76701700  0.72669900  0.42675000  1.0
  Si  Si6  1  0.07065000  0.70513300  0.15012500  1.0
  Si  Si7  1  0.92935000  0.29486700  0.84987500  1.0
  Si  Si8  1  0.18316300  0.37871600  0.24910200  1.0
  Si  Si9  1  0.58678500  0.34224700  0.26435300  1.0
  Si  Si10  1  0.41321500  0.65775300  0.73564700  1.0
  Si  Si11  1  0.23062200  0.93497300  0.81143500  1.0
  Si  Si12  1  0.76937800  0.06502700  0.18856500  1.0
  Si  Si13  1  0.81683700  0.62128400  0.75089800  1.0
  O  O14  1  0.18451600  0.89405100  0.99054200  1.0
  O  O15  1  0.75958800  0.39491700  0.85642600  1.0
  O  O16  1  0.32923300  0.17259900  0.73419300  1.0
  O  O17  1  0.67076700  0.82740100  0.26580700  1.0
  O  O18  1  0.16762200  0.46532100  0.84875200  1.0
  O  O19  1  0.83237800  0.53467900  0.15124800  1.0
  O  O20  1  0.11086000  0.35260600  0.42014200  1.0
  O  O21  1  0.88914000  0.64739400  0.57985800  1.0
  O  O22  1  0.04917700  0.78157800  0.28619200  1.0
  O  O23  1  0.95082300  0.21842200  0.71380800  1.0
  O  O24  1  0.52095600  0.33521800  0.43137100  1.0
  O  O25  1  0.41839300  0.37377600  0.17960200  1.0
  O  O26  1  0.41451400  0.86619600  0.74663800  1.0
  O  O27  1  0.58548600  0.13380400  0.25336200  1.0
  O  O28  1  0.99163000  0.79194400  0.79855100  1.0
  O  O29  1  0.00837000  0.20805600  0.20144900  1.0
  O  O30  1  0.81548400  0.10594900  0.00945800  1.0
  O  O31  1  0.47904400  0.66478200  0.56862900  1.0
  O  O32  1  0.58160700  0.62622400  0.82039800  1.0
  O  O33  1  0.24041200  0.60508300  0.14357400  1.0
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