Detail information of CrP3H18C6(SO)6

Structure

Basic information

Pretty formulaCrP3H18C6(SO)6
Full formulaCr2P6H36C12S12O12
TagsTris(dimethyldithiophosphato)chromium(III)
Constituent elementsC; Cr; H; O; P; S;
Number of elements6
Number of sites80
Volume1,078.34208 Å3
Density1.61231 g/cm3
Source Materials Project

Space group

Spacegroup Number15
Hermann MauguinC2/c
Hall-C 2yc
Crystal SystemMonoclinic

Lattice Parameters

a9.206 Å b9.206 Å c13.233 Å
α83.917° β96.083° γ103.996°

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Calculated Energies

Total energyEnergy per atomFormation energy per atomBand gapTotal magnetizationEnergy above hull
-430.60935 eV -5.38262 eV -0.69072 eV 2.59980 eV 6.00028 eV 0.10237 eV