Detail information of CrH18(O3F)3

Structure

Basic information

Pretty formulaCrH18(O3F)3
Full formulaCr1H18O9F3
TagsHexaaquachromium trifluoride trihydrate
Constituent elementsCr; F; H; O;
Number of elements4
Number of sites31
Volume279.44645 Å3
Density1.61111 g/cm3
Source Materials Project

Space group

Spacegroup Number146
Hermann MauguinR3
HallR 3
Crystal SystemHexagonal

Lattice Parameters

a6.847 Å b6.846 Å c6.847 Å
α105.186° β105.186° γ105.186°

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Calculated Energies

Total energyEnergy per atomFormation energy per atomBand gapTotal magnetizationEnergy above hull
-158.12375 eV -5.10077 eV -1.60717 eV 4.07050 eV 3.00000 eV 0.00000 eV