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-51	La₁₀SiP₆	4	68	monoclinic	C2 [5]	-0.927	0.277	ML	0.00	0.00	DFT	WX
REMD-59	La₁₀SiP₆	4	68	triclinic	P1 [1]	-1.176	0.028	ML	0.00	0.00	DFT	WX
REMD-141	La₁₀SiP₆	4	68	triclinic	P1 [1]	-1.175	0.028	ML	0.00	0.00	DFT	WX
REMD-303	La₁₀SiP₆	1	17	trigonal	P-31m [162]	-1.033	0.171	ML	0.00	0.00	DFT	WX
REMD-295	La₁₀SiP₆	2	34	triclinic	P1 [1]	-1.006	0.198	ML	0.00	0.00	DFT	WX
REMD-358	La₁₀SiP₆	4	68	triclinic	P1 [1]	-1.175	0.029	ML	0.00	0.00	DFT	WX
REMD-397	La₁₀SiP₆	2	34	monoclinic	C2 [5]	-0.922	0.282	ML	0.00	0.00	DFT	WX
REMD-628	La₁₀SiP₆	4	68	orthorhombic	Cmce [64]	-0.911	0.293	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: