Novel RE Materials

Displaying 5 entries out of 5 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-430	La₅Si₂P₃	4	40	monoclinic	C2/c [15]	-1.085	0.159	ML	0.00	0.00	DFT	WX
REMD-460	La₅Si₂P₃	1	10	triclinic	P1 [1]	-0.507	0.737	ML	0.00	0.00	DFT	WX
REMD-576	La₅Si₂P₃	2	20	tetragonal	P4/mbm [127]	-0.717	0.527	ML	0.00	0.00	DFT	WX
REMD-547	La₅Si₂P₃	2	20	orthorhombic	Cmcm [63]	-0.955	0.289	ML	0.00	0.00	DFT	WX
REMD-698	La₅Si₂P₃	6	60	trigonal	R3 [146]	-0.835	0.409	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: