Al5C3N has a centrosymmetric disordered structure in P63/mmc with stacking -Al2C-Al(C/N)-Al2(C/N)2-, lower in energy by 0.2 eV/f.u. than the prior P63mc model, as shown by joint XRD/neutron refinement, DFT, and STEM.
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Unraveling the symmetry of Al5C3N
Al5C3N has a centrosymmetric disordered structure in P63/mmc with stacking -Al2C-Al(C/N)-Al2(C/N)2-, lower in energy by 0.2 eV/f.u. than the prior P63mc model, as shown by joint XRD/neutron refinement, DFT, and STEM.