[lammps-users] lattice command for Ni3Al intermetallic

Dear sir,

Anybody using lattice custom command for intermetallic Ni3Al. Kindly help me with lattice command for creating Ni3Al lattice.

with regards
Kathik V

If you know what its unit cell is, what is
unclear about the doc page for the lattice
command and how to define it?


Dear Sir,

I have used lattice command to create Ni3Al intermetallic. How to check whether my lattice has been created perfectly or not?

lattice custom 3.57 a1 1 0 0 a2 0 1 0 a3 0 0 1 basis 0 0 0 basis 0 0.5 0.5 basis 0.5 0 0.5 basis 0.5 0.5 0
create_atoms 2 region box basis 1 2 basis 2 1 basis 3 1 basis 4 1

Is this correct? Is there any methods to crosscheck the created lattice?

The following is the crystal structure of my intermetallic

  • Prototype: AuCu3

  • Pearson Symbol: cP4

  • Strukturbericht Designation: L12

  • Space Group: Pm3m (Cartesian and lattice coordinate listings available)

  • Number: 221

  • Reference: Pearson, Alloys, p. 322.

  • Other Compounds with this Structure: Ni3Al, Al3Li (metastable), TiPt3

  • Primitive Vectors:

    A1 = a X
    A2 = a Y
    A3 = a Z
  • Basis Vectors:

Have you tried looking at the coordinates of atoms in
the dump file? Or visuallizing the system and looking
at the atoms?


dear sir,

The coordinates are looks fine. I am curious that is there any other properties, that i can dump and verify the lattice structure?

I suppose you could use compute commands like
centro/atom and cna/atom to look at neighborhoods of
each atom and verify the crystal you have created has the
correct symmetry.


thank you sir. I will try them

Karthik V