Detail information of ZrH8(NF3)2 | Catalyst Database, First database in catalyst field

Structure

Basic information

Pretty formula	ZrH8(NF3)2
Full formula	Zr8H64N16F48
Tags	Diammonium hexafluorozirconate
Constituent elements	F; H; N; Zr;
Number of elements	4
Number of sites	136
Volume	1,566.80292 Å³
Density	2.04582 g/cm³
Source	Materials Project

Space group

Spacegroup Number	29
Hermann Mauguin	Pca21
Hall	P 2c -2ac
Crystal System	Orthorhombic

Lattice Parameters

a	14.667 Å	b	8.112 Å	c	13.169 Å
α	90.000°	β	90.000°	γ	90.000°

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Style

Calculated Energies

Total energy	Energy per atom	Formation energy per atom	Band gap	Total magnetization	Energy above hull
-715.35861 eV	-5.25999 eV	-1.79557 eV	2.24850 eV	0.00000 eV	0.21857 eV