Predicting the stability and properties of Lu₂AC ceramics (A = Au, Al, Ga, In, Si, Ge, Sn, Pb, P, As, Se, Te)

The rare earth-containing \(\hbox {Lu}_2\) ${\text{Lu}}_2$ AC (A=Au, Al, Ga, In, Si, Ge, Sn, Pb, P, As, Se, Te) ceramics are studied computationally. The thermal, mechanical, and thermodynamic stabilities are first investigated, where all compounds are stable, and then the electronic, mechanical, and conductive properties are calculated. For \(\hbox {Lu}_2\) ${\text{Lu}}_2$ AC (A=Si, Ge, Sn, Pb), the Young’s modulus and hardness decrease with the increasing atomic number of A element, similarly for \(\hbox {Lu}_2\) ${\text{Lu}}_2$ AC (A=P, As) and \(\hbox {Lu}_2\) ${\text{Lu}}_2$ AC (A=Se, Te). However, \(\hbox {Lu}_2\) ${\text{Lu}}_2$ AC (A=Al, Ga, In) does not follow this trend, first decreasing and then increasing. Overall, \(\hbox {Lu}_2\) ${\text{Lu}}_2$ GaC is the softest and \(\hbox {Lu}_2\) ${\text{Lu}}_2$ SeC is the hardest, while \(\hbox {Lu}_2\) ${\text{Lu}}_2$ SeC is the most electrically conductive, the Lu₂PC is the most thermally conductive and \(\hbox {Lu}_2\) ${\text{Lu}}_2$ AuC is the least conductive.