Detail information of FeH20S2(NO7)2

Structure

Basic information

Pretty formulaFeH20S2(NO7)2
Full formulaFe2H40S4N4O28
TagsMohrite;
Mohrite (deuterated);
Iron diammonium sulfate hexahydrate;
Bis(tetradeuterioammonium) hexakis
Constituent elementsFe; H; N; O; S;
Number of elements5
Number of sites78
Volume718.38183 Å3
Density1.81286 g/cm3
Source Materials Project

Space group

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

Lattice Parameters

a6.380 Å b9.347 Å c12.571 Å
α90.000° β90.000° γ106.622°

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Calculated Energies

Total energyEnergy per atomFormation energy per atomBand gapTotal magnetizationEnergy above hull
-416.76057 eV -5.34308 eV -1.39568 eV 3.77560 eV 8.00000 eV 0.00172 eV