Novel RE Materials

Displaying 3 entries out of 3 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-326	La₁₂SiP₆	4	76	orthorhombic	Cmc2_1 [36]	-0.886	0.191	ML	0.00	0.00	DFT	WX
REMD-553	La₁₂SiP₆	3	57	trigonal	R-3m [166]	-0.715	0.362	ML	0.00	0.00	DFT	WX
REMD-695	La₁₂SiP₆	1	19	triclinic	P-1 [2]	-0.864	0.213	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: