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Na5(SiO3)6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-945194 · Space group: P-1 (#2)

Basic Information

Formula
Na5(SiO3)6
MP-ID
mp-945194
Elements
3
Sites
29
Density
2.0914
g/cm³
Volume
453.73
ų
Cell a
7.3641
Å
Cell b
7.3983
Å
Cell c
10.4263
Å
α Angle
89.83
°
β Angle
110.48
°
γ Angle
119.37
°
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
9.25 9.5567 11.6 (0,0,1)
14.04 6.3081 16.9 (0,1,0)
14.18 6.2467 78.3 (1,0,-1)
14.25 6.2173 5.4 (1,-1,0)
15.06 5.8822 2.4 (1,0,0)
15.15 5.8495 2.7 (0,1,-1)
15.20 5.8272 100.0 (1,-1,-1)
18.38 4.8261 26.4 (0,1,1)
18.57 4.7783 73.8 (0,0,2)
18.65 4.7571 27.7 (1,-1,1)
18.67 4.7538 30.3 (1,0,-2)
20.65 4.3003 18.9 (1,0,1)
20.82 4.2668 3.1 (1,-1,-2)
20.87 4.2556 47.8 (0,1,-2)
25.54 3.4880 79.5 (1,1,0)
25.61 3.4787 36.7 (0,1,2)
25.75 3.4600 41.5 (1,-2,-1)
25.80 3.4537 45.4 (1,1,-2)
25.89 3.4420 1.8 (1,-1,2)
25.89 3.4419 59.9 (2,-1,0)
25.91 3.4388 82.9 (1,-2,1)
25.94 3.4346 16.1 (1,0,-3)
25.98 3.4295 76.7 (2,-1,-2)
27.95 3.1926 1.1 (2,0,-1)
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Energy Properties

Formation Energy/atom
-2.32148
eV/atom
Energy/atom
-6.74643
eV/atom
Energy above Hull
0.2693
eV/atom
Uncorrected Energy
-6.3200
eV/atom
Volume/atom
15.65
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
7.0017
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.015430
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.621
Element Family
Metalloid-Nonmetal
Solute Fraction
0.379
Interstitial Fraction
0.207

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9251
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.6911
J/mol·K
Ω Parameter
0.6760
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
51.127%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0061
smaller = more stable mixing
VEC
3.483
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.086
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8420
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.374
Family
Interstitial Alloy
Matrix Element
O · 0.621

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-945194
Reference Citation

The crystal structure and related material properties of Na5(SiO3)6 were obtained from the Materials Project database (MP-ID: mp-945194, 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_Na5(SiO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.36404700
_cell_length_b   7.39830346
_cell_length_c   10.42624768
_cell_angle_alpha   89.83303420
_cell_angle_beta   110.47734440
_cell_angle_gamma   119.37299855
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na5(SiO3)6
_chemical_formula_sum   'Na5 Si6 O18'
_cell_volume   453.72698876
_cell_formula_units_Z   1
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  0.00000000  0.00000000  0.50000000  1.0
  Na  Na1  1  0.31718500  0.12905000  0.00094300  1.0
  Na  Na2  1  0.62246700  0.31185900  0.49768200  1.0
  Na  Na3  1  0.68281500  0.87095000  0.99905700  1.0
  Na  Na4  1  0.37753300  0.68814100  0.50231800  1.0
  Si  Si5  1  0.07052400  0.81506100  0.24835600  1.0
  Si  Si6  1  0.92947600  0.18493900  0.75164400  1.0
  Si  Si7  1  0.84104600  0.34631300  0.25565300  1.0
  Si  Si8  1  0.58974300  0.58054700  0.24467300  1.0
  Si  Si9  1  0.15895400  0.65368700  0.74434700  1.0
  Si  Si10  1  0.41025700  0.41945300  0.75532700  1.0
  O  O11  1  0.62971600  0.37707900  0.25163500  1.0
  O  O12  1  0.37028400  0.62292100  0.74836500  1.0
  O  O13  1  0.12167800  0.92412800  0.12097300  1.0
  O  O14  1  0.28689500  0.99645000  0.38083600  1.0
  O  O15  1  0.87832200  0.07587200  0.87902700  1.0
  O  O16  1  0.71310500  0.00355000  0.61916400  1.0
  O  O17  1  0.04617100  0.58158800  0.25603000  1.0
  O  O18  1  0.83131500  0.78606000  0.24770900  1.0
  O  O19  1  0.95382900  0.41841200  0.74397000  1.0
  O  O20  1  0.16868500  0.21394000  0.75229100  1.0
  O  O21  1  0.73969300  0.15431000  0.12766100  1.0
  O  O22  1  0.54882600  0.62607300  0.37944700  1.0
  O  O23  1  0.61610600  0.46827200  0.90251700  1.0
  O  O24  1  0.07525900  0.73917800  0.60558600  1.0
  O  O25  1  0.38389400  0.53172800  0.09748300  1.0
  O  O26  1  0.92474100  0.26082200  0.39441400  1.0
  O  O27  1  0.45117400  0.37392700  0.62055300  1.0
  O  O28  1  0.26030700  0.84569000  0.87233900  1.0
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