Structure

Basic information

Pretty formulaBaTaS3
Full formulaBa2Ta2S6
TagsBarium tantalum sulfide (1/1/3);
Barium tantalum(IV) sulfide
Constituent elementsBa; S; Ta;
Number of elements3
Number of sites10
Volume240.10125 Å3
Density5.73294 g/cm3
Source Materials Project

Space group

Spacegroup Number194
Hermann MauguinP63/mmc
Hall-P 6c 2c
Crystal SystemHexagonal

Lattice Parameters

a6.951 Å b6.951 Å c5.738 Å
α90.000° β90.000° γ120.000°

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Calculated Energies

Total energyEnergy per atomFormation energy per atomBand gapTotal magnetizationEnergy above hull
-67.19900 eV -6.71990 eV -1.88520 eV 0.00000 eV 0.00000 eV 0.00000 eV