Prediction of Antiferromagnetism in the Chromium-Pnictide BaCr₂P₂ Confirmed by Synthesis

We have carried out density-functional theory (DFT) calculations for the chromium-pnictide BaCr₂P₂, which is analogous to BaFe₂As₂, a parent compound for iron-pnictide superconductors. Evolutionary methods combined with DFT predict that the chromium analog has the same crystal structure as the latter. DFT also predicts Néel antiferromagentic order on the chromium sites. We have confirmed the DFT predictions directly after the successful synthesis of polycrystalline samples of BaCr₂P₂. X-ray diffraction recovers the predicted crystal structure to high accuracy, while magnetic susceptibility and specific-heat measurements are consistent with a transition to an antiferromagnetically ordered state below T_N ~ 330 K.