The crystal structure

formation enthalpy

binding energy

elastic properties and density of states of Al-Ce binary intermetallic compounds were calculated and analyzed by first-principle calculations based on density functional theory. The results indicate that Al

2

Ce-Fd3 m has the desirable compound formation ability

while AlCe

3

-P2

1

/m has the excellent structural stability. Meanwhile

the calculation results of elastic properties reveal that only Al

11

Ce

3

-Immm

Al

2

Ce-Fd3 m

Al

4

Ce-I4/mmm and AlCe

3

-P2

1

/m can exist stably

where Al

11

Ce

3

-Immm and Al

2

Ce-Fd3 m have stronger resistance to volume deformation and shear deformation

with greater stiffness than that of Al

4

Ce-I4/mmm and AlCe

3

-P2

1

/m. Therefore

Al

4

Ce-I4/mmm and Al

2

Ce-Fd3 m belong to plastic materials

while Al

11

Ce

3

-Immm and AlCe

3

-P2

1

/m present brittle materials. Density of states analysis demonstrates that the four stable compounds have similar valence bonds

exhibiting metallic behavior

where Al

4

Ce-I4/mmm compound is the most covalent and AlCe

3

-P2

1

/m is the least.