Detail information of Mo3H8C4SN2Cl6O7

Structure

Basic information

Pretty formulaMo3H8C4SN2Cl6O7
Full formulaMo12H32C16S4N8Cl24O28
TagsMue3-oxo-tris(mue-chloro-mue-formato-chloro-molybdenum) isothiouronium
Constituent elementsC; Cl; H; Mo; N; O; S;
Number of elements7
Number of sites124
Volume2,130.52929 Å3
Density2.27186 g/cm3
Source Materials Project

Space group

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

Lattice Parameters

a11.035 Å b15.309 Å c12.611 Å
α90.000° β90.361° γ90.000°

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Calculated Energies

Total energyEnergy per atomFormation energy per atomBand gapTotal magnetizationEnergy above hull
-710.09753 eV -5.72659 eV -1.14587 eV 1.14480 eV 32.00162 eV 0.13181 eV