Structure

Basic information

Pretty formulaK4Na2FeH3F12
Full formulaK4Na2Fe1H3F12
Tags
Constituent elementsF; Fe; H; K; Na;
Number of elements5
Number of sites22
Volume307.92490 Å3
Density2.63822 g/cm3
Source Materials Project

Space group

Spacegroup Number3
Hermann MauguinP2
HallP 2y
Crystal SystemMonoclinic

Lattice Parameters

a6.139 Å b11.762 Å c10.525 Å
α29.951° β54.321° γ58.541°

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Calculated Energies

Total energyEnergy per atomFormation energy per atomBand gapTotal magnetizationEnergy above hull
-99.67700 eV -4.53077 eV -2.73463 eV 4.07850 eV 5.00000 eV 0.02844 eV