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-105	La₄SiP₃	2	16	orthorhombic	Pmc2_1 [26]	-1.008	0.358	ML	0.00	0.00	DFT	WX
REMD-146	La₃SiP₂	2	12	orthorhombic	Pmc2_1 [26]	-1.084	0.215	ML	0.00	0.00	DFT	WX
REMD-177	La₃SiP₂	2	12	orthorhombic	Pmc2_1 [26]	-0.986	0.312	ML	0.00	0.00	DFT	WX
REMD-214	La₄SiP	2	12	orthorhombic	Pmc2_1 [26]	-0.682	0.110	ML	0.00	0.00	DFT	WX
REMD-399	La₆SiP₃	2	20	orthorhombic	Pmc2_1 [26]	-1.021	0.083	ML	0.00	0.00	DFT	WX
REMD-394	La₃SiP₂	2	12	orthorhombic	Pmc2_1 [26]	-0.958	0.340	ML	0.00	0.00	DFT	WX
REMD-497	La₆SiP	2	16	orthorhombic	Pmc2_1 [26]	-0.563	0.032	ML	0.00	0.00	DFT	WX
REMD-568	La₂SiP	2	8	orthorhombic	Pmc2_1 [26]	-0.916	0.246	ML	0.00	0.00	DFT	WX
REMD-777	La₁₀Si₃P₇	2	40	orthorhombic	Pmc2_1 [26]	-1.064	0.261	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: