Detail information of ZrCuH8(O2F3)2 | Catalyst Database, First database in catalyst field

Structure

Basic information

Pretty formula	ZrCuH8(O2F3)2
Full formula	Zr2Cu2H16O8F12
Tags	Copper hexafluorozirconate tetrahydrate
Constituent elements	Cu; F; H; O; Zr;
Number of elements	5
Number of sites	40
Volume	434.47947 Å³
Density	2.60518 g/cm³
Source	Materials Project

Space group

Spacegroup Number	14
Hermann Mauguin	P21/c
Hall	-P 2ybc
Crystal System	Monoclinic

Lattice Parameters

a	5.802 Å	b	10.032 Å	c	7.634 Å
α	90.000°	β	102.104°	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
-213.48616 eV	-5.33715 eV	-2.13606 eV	0.86950 eV	1.99996 eV	0.00000 eV