SACADA Database Code: 301 Topology: ajk1 # of independent nodes (IN): 9 Transitivity: [9(14)(12)9] Space Group: Pm-3n Pearson: cP230 Coordination Number (CN): 4 Year: 2011  Download CIF File  Download PDF report

Style:  Wireframe   Capped sticks   Spacefill   Ball&Sticks Labels:  No Labels   All Atoms Translations:  {1x1x1}   {2x2x2}  {3x3x3}   Fullscreen Mode  Fullscreen Mode (Close)

Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
ajk1 (SACADA #301)		3.414		0.288				SACADA¹
clathrates I-100		3.33			422			doi: 10.1021/jp205676p
clathrates I-100		3.33	6.7					doi: 10.1021/ic102178d

¹ We apply the density functional theory (DFT) approach by using the Vienna Ab Initio Simulation Package (VASP) to calculate the total energy and properties of carbon allotropes.

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