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We have investigated anomalous lattice behavior of metal organic frameworkcompound AgC8N5on application of pressure and temperature using ab-initiodensity functional theory calculations. The van der Waals dispersioninteractions are found to play an important role in structural optimization andstabilization of this compound. Our ab-initio calculations show negative linearcompressibility (NLC) along the c-axis of the unit cell. The ab-initio latticedynamics as well as the molecular dynamics simulations show large negativethermal expansion (NTE) along the c-axis. The mechanism of NLC and NTE alongthe c-axis of the structure is governed by the dynamics of Ag atoms in the a-bplane. The NLC along the c-axis drives the NTE along that direction.

Density Functional Studies Reveal Anomalous Lattice Behavior in Metal Cyanide, AgC8N5