Detail information of FeH16C4S4(N4Cl)2

Structure

Basic information

Pretty formulaFeH16C4S4(N4Cl)2
Full formulaFe4H64C16S16N32Cl8
TagsTrans-dichlorotetrakis(thiourea)iron
Constituent elementsC; Cl; Fe; H; N; S;
Number of elements6
Number of sites140
Volume1,743.46770 Å3
Density1.64289 g/cm3
Source Materials Project

Space group

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

Lattice Parameters

a13.785 Å b13.785 Å c9.175 Å
α90.000° β90.000° γ90.000°

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Calculated Energies

Total energyEnergy per atomFormation energy per atomBand gapTotal magnetizationEnergy above hull
-785.06938 eV -5.60764 eV -0.46942 eV 0.58840 eV 16.00000 eV 0.07577 eV