Detail information of CoHRu3(CO)13

Structure

Basic information

Pretty formulaCoHRu3(CO)13
Full formulaCo4H4Ru12C52O52
Tags1,2;
1,3;
1,4-tri-mue-carbonyl-1,2,2,2,3,3, 3,4,4,4-decacarbonyl-2,3-mue-hydrido-tetrahedro-cobalttri
Constituent elementsC; Co; H; O; Ru;
Number of elements5
Number of sites124
Volume1,994.08310 Å3
Density2.42253 g/cm3
Source Materials Project

Space group

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

Lattice Parameters

a8.557 Å b15.314 Å c15.816 Å
α90.000° β105.804° γ90.000°

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Calculated Energies

Total energyEnergy per atomFormation energy per atomBand gapTotal magnetizationEnergy above hull
-956.24030 eV -7.71162 eV -0.89743 eV 2.01390 eV 0.00010 eV 0.26641 eV