Detail information of Na2Sc2P4H12C4O13

Structure

Basic information

Pretty formulaNa2Sc2P4H12C4O13
Full formulaNa8Sc8P16H48C16O52
TagsSodium scandium bis(methylphosphonate) hemihydrate
Constituent elementsC; H; Na; O; P; Sc;
Number of elements6
Number of sites148
Volume1,779.38003 Å3
Density1.97063 g/cm3
Source Materials Project

Space group

Spacegroup Number86
Hermann MauguinP42/n
HallP 4n -1n
Crystal SystemTetragonal

Lattice Parameters

a18.060 Å b18.060 Å c5.455 Å
α90.000° β90.000° γ90.000°

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Calculated Energies

Total energyEnergy per atomFormation energy per atomBand gapTotal magnetizationEnergy above hull
-924.71838 eV -6.24810 eV -1.71517 eV 0.94860 eV 6.99493 eV 0.12644 eV