Show Posts
1
General Questions and Answers / Ternary CoNiFe Alloy
« on: August 1, 2024, 17:26 »
Hello, dear participants of Quantum ATK Forum!
I try to build the unit cell of ternary alloy Co60Ni20Fe20 and determine total magnetic moment/unit cell.
For a such composition I set that Ni, Fe and Co atoms have 4a(0;0;0), 4b(0.5;0.5;0.5) and 4c(0.25;0.25;0.25) Wyckoff positions, respectively.
What is the best way to generate the crystal structure of Co60Ni20Fe20 in QATK?
Unfortunately, I can't find that whether the "Substitutional Alloy", "Heusler Alloy" and "Generic Alloy" options make it possible to fix atoms in different positions with given atom fractions or not.
Thanks for your help!
I try to build the unit cell of ternary alloy Co60Ni20Fe20 and determine total magnetic moment/unit cell.
For a such composition I set that Ni, Fe and Co atoms have 4a(0;0;0), 4b(0.5;0.5;0.5) and 4c(0.25;0.25;0.25) Wyckoff positions, respectively.
What is the best way to generate the crystal structure of Co60Ni20Fe20 in QATK?
Unfortunately, I can't find that whether the "Substitutional Alloy", "Heusler Alloy" and "Generic Alloy" options make it possible to fix atoms in different positions with given atom fractions or not.
Thanks for your help!