Structure

Basic information

Pretty formulaNa13Ca7S12(ClO16)3
Full formulaNa13Ca7S12Cl3O48
Tags
Constituent elementsCa; Cl; Na; O; S;
Number of elements5
Number of sites83
Volume1,141.66229 Å3
Density2.67412 g/cm3
Source Materials Project

Space group

Spacegroup Number1
Hermann MauguinP1
HallP 1
Crystal SystemTriclinic

Lattice Parameters

a9.781 Å b9.730 Å c13.873 Å
α89.858° β90.106° γ120.145°

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Calculated Energies

Total energyEnergy per atomFormation energy per atomBand gapTotal magnetizationEnergy above hull
-489.68559 eV -5.89983 eV -2.43538 eV 5.03700 eV 0.00028 eV 0.01742 eV