MTCSP Case Study: Multielement Search in the F-Li-O-V System

The search space expands exponentially with the number of elements. Therefore, when searching multielement systems, it is efficient to first explore the subsystems and add stable subsystem structures to the initial configurations.

Search Settings:

• 3-component subsystems: 10k trials each (Li-O-V, F-O-V, F-Li-V, F-Li-O) + 4-component system: 60k trials (Total: 100k trials)

• max_atoms=64, population_size=128, PFP v8, PFP2023COMPATIBILITY

  For detailed setup procedures, please refer to the Parameter Guide (Appending Results to an Ongoing Experiment, Analyzing Multiple Experiments).

Results:

• 5 quaternary structures were found on the energy hull using the MTCSP search.
• Among these, 4 structures successfully updated the Materials Project (MP) energy hull based on PFP evaluation.
• Furthermore, 3 structures maintained their positions updating the MP energy hull even after re-evaluation via DFT calculations (VASP).
   

Compositional plot of structures on the PFP energy hull discovered via MTCSP in the F-Li-O-V quaternary system.

Composition	V valence	Energy above MP hull (eV/atom, PFP)	Energy above MP hull (eV/atom, DFT)
Li4V8O8F28	5	-0.041	-0.043
Li8V8O8F32	5	-0.063	-0.062
Li2V2O2F6	4	-0.006	-0.004
Li4V12O4F28	3	-0.003	0.017
Li4V12O8F24	2.66	+0.012	0.009

Quaternary structures on the energy hull discovered via MTCSP. (Valences are estimated based solely on composition using Composition.oxi_state_guesses).

Structures discovered via MTCSP that update the MP energy hull(V⁵⁺)  left: Li₄V₈O₈F₂₈ (C2) , right: Li₈V₈O₈F₃₂ (P4/nmm), Green and vermilion polyhedra represent the coordination environments of Li and V, respectively. Atom colors: F (purplish blue) and O

References: 

About MTCSP > Parameter Guide > Muliti-element Systems

About MTCSP > Parameter Guide > Analyzing Multiple Experiments