Detail information of Ca2MgB2H16(CO9)2

Structure

Basic information

Pretty formulaCa2MgB2H16(CO9)2
Full formulaCa4Mg2B4H32C4O36
TagsMagnesium Calcium Carbonate Borate Hydrate;
Carboborite
Constituent elementsB; C; Ca; H; Mg; O;
Number of elements6
Number of sites82
Volume725.90062 Å3
Density2.07811 g/cm3
Source Materials Project

Space group

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

Lattice Parameters

a11.163 Å b6.800 Å c10.691 Å
α90.000° β116.557° γ90.000°

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Calculated Energies

Total energyEnergy per atomFormation energy per atomBand gapTotal magnetizationEnergy above hull
-491.74936 eV -5.99694 eV -1.96199 eV 4.76950 eV -0.00006 eV 0.02416 eV