Detail information of Ca2CuH6(CO2)6 | Catalyst Database, First database in catalyst field

Structure

Basic information

Pretty formula	Ca2CuH6(CO2)6
Full formula	Ca4Cu2H12C12O24
Tags	Dicalcium copper hexaformate
Constituent elements	C; Ca; Cu; H; O;
Number of elements	5
Number of sites	54
Volume	650.03360 Å³
Density	2.11417 g/cm³
Source	Materials Project

Space group

Spacegroup Number	15
Hermann Mauguin	C2/c
Hall	-C 2yc
Crystal System	Monoclinic

Lattice Parameters

a	12.132 Å	b	12.132 Å	c	6.567 Å
α	80.210°	β	99.790°	γ	136.837°

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Calculated Energies

Total energy	Energy per atom	Formation energy per atom	Band gap	Total magnetization	Energy above hull
-353.86849 eV	-6.55312 eV	-1.60178 eV	0.72620 eV	1.99991 eV	0.16134 eV