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We have carried out density-functional theory (DFT) calculations for thechromium pnictide BaCr2P2, which is structurally analogous to BaFe2As2, aparent compound for iron-pnictide superconductors. Evolutionary methodscombined with DFT predict that the chromium analog has the same crystalstructure as the latter. DFT also predicts Neel antiferromagnetic order on thechromium sites. Comparison with a simple electron-hopping model over a squarelattice of chromium atoms suggests that it is due to residual nesting of theFermi surfaces. We have confirmed the DFT predictions directly after thesuccessful synthesis of polycrystalline samples of BaCr2P2. X-ray diffractionrecovers the predicted crystal structure to high accuracy, while magneticsusceptibility and specific-heat measurements are consistent with a transitionto an antiferromagnetically ordered state below T_N ~ 60 K.

Prediction of Antiferromagnetism in Barium Chromium Phosphide Confirmed after Synthesis