Novel RE Materials

Displaying 10 entries out of 10 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-16	La₅SiP₄	2	20	orthorhombic	Pmmn [59]	-0.834	0.573	ML	0.00	0.00	DFT	WX
REMD-61	La₂SiP	4	16	orthorhombic	Pmmn [59]	-1.072	0.090	ML	0.00	0.00	DFT	WX
REMD-95	La₆SiP₅	2	24	orthorhombic	Pmmn [59]	-1.149	0.286	ML	0.00	0.00	DFT	WX
REMD-149	La₃SiP₂	6	36	orthorhombic	Pmmn [59]	-0.952	0.347	ML	0.00	0.00	DFT	WX
REMD-226	La₄Si₃P	2	16	orthorhombic	Pmmn [59]	-0.423	0.535	ML	0.00	0.00	DFT	WX
REMD-247	La₇SiP₄	2	24	orthorhombic	Pmmn [59]	-0.959	0.223	ML	0.00	0.00	DFT	WX
REMD-402	La₄SiP₃	2	16	orthorhombic	Pmmn [59]	-1.022	0.345	ML	0.00	0.00	DFT	WX
REMD-509	La₄SiP₃	2	16	orthorhombic	Pmmn [59]	-0.816	0.551	ML	0.00	0.00	DFT	WX
REMD-605	La₄SiP₃	2	16	orthorhombic	Pmmn [59]	-0.830	0.537	ML	0.00	0.00	DFT	WX
REMD-616	La₃SiP	2	10	orthorhombic	Pmmn [59]	-0.801	0.149	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: