Detail information of KCa4B22H18ClO46

Structure

Basic information

Pretty formulaKCa4B22H18ClO46
Full formulaK1Ca4B22H18Cl1O46
TagsPotassium calcium borate hydroxide chloride hydrate *;
Volkovskite
Constituent elementsB; Ca; Cl; H; K; O;
Number of elements6
Number of sites92
Volume924.33834 Å3
Density2.20394 g/cm3
Source Materials Project

Space group

Spacegroup Number1
Hermann MauguinP1
HallP 1
Crystal SystemTriclinic

Lattice Parameters

a6.632 Å b24.251 Å c6.642 Å
α95.452° β119.396° γ90.707°

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Style

Calculated Energies

Total energyEnergy per atomFormation energy per atomBand gapTotal magnetizationEnergy above hull
-641.94205 eV -6.97763 eV -2.51764 eV 5.51010 eV 0.00553 eV 0.00181 eV