Detail information of BaCaP2(HO4)2

Structure

Basic information

Pretty formulaBaCaP2(HO4)2
Full formulaBa4Ca4P8H8O32
TagsCalcium barium bis(hydrogenphosphate(V))
Constituent elementsBa; Ca; H; O; P;
Number of elements5
Number of sites56
Volume699.49583 Å3
Density3.50734 g/cm3
Source Materials Project

Space group

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

Lattice Parameters

a9.661 Å b8.038 Å c9.977 Å
α90.000° β115.469° γ90.000°

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Calculated Energies

Total energyEnergy per atomFormation energy per atomBand gapTotal magnetizationEnergy above hull
-379.56219 eV -6.77790 eV -2.84352 eV 5.32700 eV -0.00011 eV 0.00000 eV