SACADA Database Code: 647 Topology: 44T13-CA # of independent nodes (IN): 4 Transitivity: [4842] Space Group: R-3 Pearson: hR48 Coordination Number (CN): 4 Year: 2023  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
44T13-CA (SACADA #647)		3.330		0.269	406.4	426.9	78.4	SACADA¹
44T13-CA								doi: 10.1107/S205252062300255X

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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