Detail information of CaFe3Si2HO9

Structure

Basic information

Pretty formulaCaFe3Si2HO9
Full formulaCa4Fe12Si8H4O36
TagsHydrogen calcium diiron iron(III) dioxide disilicate;
Ilvaite M;
Calcium iron silicate hydroxide *;
Ca
Constituent elementsCa; Fe; H; O; Si;
Number of elements5
Number of sites64
Volume697.06971 Å3
Density3.89520 g/cm3
Source Materials Project

Space group

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

Lattice Parameters

a5.979 Å b8.896 Å c13.104 Å
α90.000° β90.401° γ90.000°

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Calculated Energies

Total energyEnergy per atomFormation energy per atomBand gapTotal magnetizationEnergy above hull
-450.40194 eV -7.03753 eV -2.57676 eV 1.39440 eV 52.00003 eV 0.00000 eV