Detail information of Fe3H4(OF4)2

Structure

Basic information

Pretty formulaFe3H4(OF4)2
Full formulaFe3H4O2F8
TagsIron diiron(III) fluoride dihydrate
Constituent elementsF; Fe; H; O;
Number of elements4
Number of sites17
Volume195.60538 Å3
Density3.01837 g/cm3
Source Materials Project

Space group

Spacegroup Number12
Hermann MauguinC2/m
Hall-C 2y
Crystal SystemMonoclinic

Lattice Parameters

a5.431 Å b5.431 Å c7.513 Å
α70.450° β109.550° γ90.887°

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Calculated Energies

Total energyEnergy per atomFormation energy per atomBand gapTotal magnetizationEnergy above hull
-88.66450 eV -5.21556 eV -2.27592 eV 0.95750 eV 14.00000 eV 0.00323 eV