Novel RE Materials

Displaying 6 entries out of 6 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-13	La₉SiP₆	2	32	tetragonal	I4/m [87]	-0.978	0.301	ML	0.00	0.00	DFT	WX
REMD-243	La₉SiP₆	1	16	triclinic	P1 [1]	-0.889	0.390	ML	0.00	0.00	DFT	WX
REMD-349	La₉SiP₆	1	16	triclinic	P1 [1]	-1.021	0.258	ML	0.00	0.00	DFT	WX
REMD-365	La₉SiP₆	4	64	tetragonal	P4/m [83]	-198.356	0 (stable)	ML	0.00	0.00	DFT	WX
REMD-406	La₉SiP₆	2	32	monoclinic	C2/m [12]	-0.991	0.288	ML	0.00	0.00	DFT	WX
REMD-572	La₉SiP₆	2	32	monoclinic	C2/m [12]	-1.229	0.050	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: