Novel RE Materials

Displaying 8 entries out of 8 entries found.

	Crystallographic data					Sstructural stability [Footnotes]			Magnetic properties [Footnotes, magnetic units]		Methods	References
Materials ID	Formula	Formula units per cell	Atomic sites per cell	Crystal system	Space group [Number]	Formation energy (eV/atom)	Energy relative to convex hull (eV/atom)	Structure search	Averaged magnetic moment (μ_B/atom)	Magnetic polarization, J_s (T)	Methods	References
REMD-150	La₃SiP₂	4	24	monoclinic	Cc [9]	-1.009	0.290	ML	0.00	0.00	DFT	WX
REMD-208	La₈SiP₆	4	60	monoclinic	Cc [9]	-1.086	0.278	ML	0.00	0.00	DFT	WX
REMD-200	La₁₂SiP₈	4	84	monoclinic	Cc [9]	-1.262	0.012	ML	0.00	0.00	DFT	WX
REMD-240	La₄SiP₃	4	32	monoclinic	Cc [9]	-1.115	0.252	ML	0.00	0.00	DFT	WX
REMD-382	La₃SiP₂	4	24	monoclinic	Cc [9]	-1.012	0.286	ML	0.00	0.00	DFT	WX
REMD-516	La₆SiP₄	4	44	monoclinic	Cc [9]	-1.215	0.074	ML	0.00	0.00	DFT	WX
REMD-657	La₁₁SiP₉	4	84	monoclinic	Cc [9]	-1.159	0.264	ML	0.00	0.00	DFT	WX
REMD-782	La₂SiP	8	32	monoclinic	Cc [9]	-0.968	0.194	ML	0.00	0.00	DFT	WX

Footnotes:

Formation energy:
We perform DFT calculations to calculate the total enegies of all the structures. The formation energy is computed with respect to a linear combination of the total energies of reference elemental phases. When the formation energies are plotted as a function of chemical composition, a set of stable compounds forms a convex hull, which represents a boundary (theoretical lower limit) in a compositional phase diagram. Metastable compounds lie above the hull, and the energy relative to the hull (distance to the hull) is a useful quantity to examine the metastability of a new compound. The lower the formation energy above the convex hull, the more likely it is for the material to exist.

Collaborative PIs: