Detail information of ZrH16C5N2O3F4

Structure

Basic information

Pretty formulaZrH16C5N2O3F4
Full formulaZr4H64C20N8O12F16
TagsBis(aquatetramethylureatrifluorozirconium) difluoride dihydrate
Constituent elementsC; F; H; N; O; Zr;
Number of elements6
Number of sites124
Volume1,275.85976 Å3
Density1.66286 g/cm3
Source Materials Project

Space group

Spacegroup Number41
Hermann MauguinAba2
HallA 2 -2ac
Crystal SystemOrthorhombic

Lattice Parameters

a15.470 Å b9.721 Å c9.721 Å
α60.771° β90.000° γ90.000°

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Style

Calculated Energies

Total energyEnergy per atomFormation energy per atomBand gapTotal magnetizationEnergy above hull
-706.52342 eV -5.69777 eV -1.15587 eV 3.71710 eV 0.00427 eV 0.13500 eV