mp-1080032 is listed as ‘NaN’ (chemical formula) in the Materials Project. The ICSD ID (25633) provided for this compound corresponds to NaNH₂. I hope ‘Not a Number’ has not been mistaken for ‘NaN’ (chemical formula)
Because XRD can’t accurately resolve the position of hydrogen atoms, ICSD CIF files often don’t include the positions of hydrogen atoms. When MP performs calculations from ICSD-derived structures, we now perform checks to ensure that the CIF from ICSD has positions listed for all atoms reported in the chemical formula. However, these checks were not always performed consistently before, so the structure in mp-1080032 actually has chemical formula NaN (sodium nitride).
1 Like