Detail information of CuPH4O5F | Catalyst Database, First database in catalyst field

Structure

Basic information

Pretty formula	CuPH4O5F
Full formula	Cu4P4H16O20F4
Tags	Copper fluorophosphate dihydrate
Constituent elements	Cu; F; H; O; P;
Number of elements	5
Number of sites	48
Volume	515.48652 Å³
Density	2.54544 g/cm³
Source	Materials Project

Space group

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

Lattice Parameters

a	7.663 Å	b	7.885 Å	c	9.268 Å
α	90.000°	β	112.993°	γ	90.000°

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Calculated Energies

Total energy	Energy per atom	Formation energy per atom	Band gap	Total magnetization	Energy above hull
-266.40648 eV	-5.55014 eV	-1.79600 eV	0.25040 eV	-3.96961 eV	0.00000 eV