Structure

Basic information

Pretty formulaNa13Ca7S12Cl(O24F)2
Full formulaNa13Ca7S12Cl1O48F2
Tags
Constituent elementsCa; Cl; F; Na; O; S;
Number of elements6
Number of sites83
Volume1,117.87198 Å3
Density2.68214 g/cm3
Source Materials Project

Space group

Spacegroup Number1
Hermann MauguinP1
HallP 1
Crystal SystemTriclinic

Lattice Parameters

a9.629 Å b9.626 Å c13.912 Å
α89.993° β90.012° γ119.897°

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Calculated Energies

Total energyEnergy per atomFormation energy per atomBand gapTotal magnetizationEnergy above hull
-494.73615 eV -5.96068 eV -2.49221 eV 5.14930 eV 0.00088 eV 0.00649 eV