Novel RE Materials

Displaying 9 entries out of 9 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-222	La₃Si₂P	2	12	monoclinic	P2_1 [4]	-0.702	0.324	ML	0.00	0.00	DFT	WX
REMD-470	La₉SiP₈	2	36	monoclinic	P2_1 [4]	-1.223	0.257	ML	0.00	0.00	DFT	WX
REMD-454	La₁₂Si₂P₇	2	42	monoclinic	P2_1 [4]	-1.140	0.061	ML	0.00	0.00	DFT	WX
REMD-642	La₅SiP₃	2	18	monoclinic	P2_1 [4]	-1.169	0.058	ML	0.00	0.00	DFT	WX
REMD-639	La₇SiP₄	2	24	monoclinic	P2_1 [4]	-1.013	0.168	ML	0.00	0.00	DFT	WX
REMD-623	La₄SiP₂	2	14	monoclinic	P2_1 [4]	-1.009	0.119	ML	0.00	0.00	DFT	WX
REMD-718	La₇SiP₄	2	24	monoclinic	P2_1 [4]	-1.079	0.103	ML	0.00	0.00	DFT	WX
REMD-702	La₁₂SiP₅	2	36	monoclinic	P2_1 [4]	-0.817	0.145	ML	0.00	0.00	DFT	WX
REMD-722	La₇SiP₄	2	24	monoclinic	P2_1 [4]	-0.991	0.191	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: