Detail information of CuP2(H2O3)2

Structure

Basic information

Pretty formulaCuP2(H2O3)2
Full formulaCu4P8H16O24
TagsCopper bis(hydrogenphosphonate)
Constituent elementsCu; H; O; P;
Number of elements4
Number of sites52
Volume640.09136 Å3
Density2.34021 g/cm3
Source Materials Project

Space group

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

Lattice Parameters

a8.274 Å b9.485 Å c8.851 Å
α90.000° β112.852° γ90.000°

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Calculated Energies

Total energyEnergy per atomFormation energy per atomBand gapTotal magnetizationEnergy above hull
-296.08455 eV -5.69393 eV -1.59643 eV 0.30100 eV 4.00000 eV 0.18558 eV