Detail information of BaB2(HO)8 | Catalyst Database, First database in catalyst field

Structure

Basic information

Pretty formula	BaB2(HO)8
Full formula	Ba8B16H64O64
Tags	Barium bis(tetrahydroxoborate)
Constituent elements	B; Ba; H; O;
Number of elements	4
Number of sites	152
Volume	1,806.06098 Å³
Density	2.16990 g/cm³
Source	Materials Project

Space group

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

Lattice Parameters

a	8.921 Å	b	18.000 Å	c	11.920 Å
α	90.000°	β	109.340°	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
-814.28739 eV	-5.35715 eV	-1.40623 eV	2.23480 eV	7.99568 eV	0.61970 eV