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-33	La₃Si₂P	1	6	hexagonal	P6/mmm [191]	0.095	1.121	ML	0.00	0.00	DFT	WX
REMD-107	La₃Si₂P	3	18	trigonal	R-3m [166]	0.167	1.193	ML	0.00	0.00	DFT	WX
REMD-112	La₃Si₂P	4	24	monoclinic	C2/m [12]	-0.892	0.134	ML	0.00	0.00	DFT	WX
REMD-173	La₃Si₂P	2	12	orthorhombic	Immm [71]	-0.781	0.245	ML	0.00	0.00	DFT	WX
REMD-222	La₃Si₂P	2	12	monoclinic	P2_1 [4]	-0.702	0.324	ML	0.00	0.00	DFT	WX
REMD-344	La₃Si₂P	4	24	monoclinic	Pm [6]	-0.530	0.496	ML	0.00	0.00	DFT	WX
REMD-356	La₃Si₂P	1	6	trigonal	P-3m1 [164]	-0.778	0.248	ML	0.00	0.00	DFT	WX
REMD-634	La₃Si₂P	2	12	triclinic	P-1 [2]	-0.801	0.225	ML	0.00	0.00	DFT	WX
REMD-778	La₃Si₂P	1	6	tetragonal	P4/mmm [123]	1.686	2.712	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: