Insight into the Structural, elastic, lattice dynamical, optical, and thermoelectric properties of novel Heusler Alloy LiCaBi by first-principles approach

•The structural, mechanical, vibrational, electronic, optical and transport properties of the LiCaBi Heusler compound were analyzed by DFT.•The Formation energy and cohesive energy reveal that compounds are stable.•The vibrational properties also confirm the dynamic stability.•They exhibit indirect bandgap values that are suitable for photovoltaic and solar cell device applications.•The thermoelectric characteristics are examined throughout a temperature range of 100 K to 1200 K and chemical potential.