Detail information of ZrH2

Structure

Basic information

Pretty formulaZrH2
Full formulaZr1H2
TagsZirconium deuteride (1/2) - tetragonal;
Zirconium deuteride (2.1/3.9);
Zirconium deuteride (1/2);
Zirc
Constituent elementsH; Zr;
Number of elements2
Number of sites3
Volume27.92913 Å3
Density5.54362 g/cm3
Source Materials Project

Space group

Spacegroup Number139
Hermann MauguinI4/mmm
Hall-I 4 2
Crystal SystemTetragonal

Lattice Parameters

a3.351 Å b3.351 Å c3.351 Å
α96.729° β116.194° γ116.194°

Note: if the model can't be displayed, try Firefox or Chrome.

Style

Calculated Energies

Total energyEnergy per atomFormation energy per atomBand gapTotal magnetizationEnergy above hull
-16.98613 eV -5.66204 eV -0.65258 eV 0.00000 eV -0.00020 eV 0.00000 eV