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-76	La₈SiP₅	4	56	monoclinic	P2_1/c [14]	-1.148	0.089	ML	0.00	0.00	DFT	WX
REMD-145	La₈SiP₅	2	28	orthorhombic	C222 [21]	-1.175	0.062	ML	0.00	0.00	DFT	WX
REMD-205	La₈SiP₅	4	56	triclinic	P1 [1]	-1.085	0.152	ML	0.00	0.00	DFT	WX
REMD-291	La₈SiP₅	1	14	monoclinic	C2/m [12]	-1.070	0.167	ML	0.00	0.00	DFT	WX
REMD-412	La₈SiP₅	4	56	cubic	F-43m [216]	-1.067	0.171	ML	0.00	0.00	DFT	WX
REMD-667	La₈SiP₅	2	28	tetragonal	I-4 [82]	-1.225	0.012	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: