Novel RE Materials

Displaying 10 entries out of a total of 793 entries.

	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-1	La₃SiP	4	20	monoclinic	C2/m [12]	-0.750	0.201	ML	0.00	0.00	DFT	WX
REMD-2	La₄SiP₃	1	8	orthorhombic	Pmm2 [25]	-1.027	0.340	ML	0.00	0.00	DFT	WX
REMD-3	La₂SiP	2	8	tetragonal	I-4m2 [119]	-0.704	0.458	ML	0.00	0.00	DFT	WX
REMD-4	La₁₂Si₃P	1	16	hexagonal	P-6m2 [187]	-0.313	0.186	ML	0.00	0.00	DFT	WX
REMD-5	La₉SiP₂	4	48	triclinic	P1 [1]	-0.604	0.054	ML	0.00	0.00	DFT	WX
REMD-35	La₁₂Si₃P₇	2	44	orthorhombic	Pmn2_1 [31]	-1.100	0.119	ML	0.00	0.00	DFT	WX
REMD-100	La₂₀SiP₁₂	1	33	monoclinic	P2/m [10]	-1.060	0.131	ML	0.00	0.00	DFT	WX
REMD-305	La₄SiP₂	20	140	monoclinic	Cm [8]	-0.927	0.201	ML	0.00	0.00	DFT	WX
REMD-486	La₂₀(SiP₄)₃	1	35	orthorhombic	Pmm2 [25]	-1.045	0.171	ML	0.00	0.00	DFT	WX
REMD-735	La₄SiP	4	24	monoclinic	C2/m [12]	-0.699	0.094	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: