Detail information of CuH20S2(NO7)2

Structure

Basic information

Pretty formulaCuH20S2(NO7)2
Full formulaCu2H40S4N4O28
TagsBis(tetradeuterioammonium) hexakis(dideuteriohydrate)copper bis(sulfate);
Bis(tetradeuterioammonium)
Constituent elementsCu; H; N; O; S;
Number of elements5
Number of sites78
Volume702.61156 Å3
Density1.88995 g/cm3
Source Materials Project

Space group

Spacegroup Number14
Hermann MauguinP21/c
Hall-P 2ybc
Crystal SystemMonoclinic

Lattice Parameters

a9.456 Å b12.749 Å c6.102 Å
α90.000° β107.214° γ90.000°

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Calculated Energies

Total energyEnergy per atomFormation energy per atomBand gapTotal magnetizationEnergy above hull
-408.49225 eV -5.23708 eV -1.33145 eV 0.43140 eV 2.00000 eV 0.01107 eV