NovoMag Database

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	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)	Magnetic easy axis	Magnetic anisotropy constants: K^a-c, K^b-c, K^b-a, K^d-a (MJ/m³)				Curie temperature, T_C (K)	Methods	References
MMD-703	ZrFe₆	2	14	tetragonal	I4/mmm [139]	-0.010	0.118	AGA search	1.71	1.54	c	0.04	.	.	.	.	DFT	MS

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.
Magnetic anisotropy constants:
Magnetic anisotropy constant, K^a-c, is defined as K^a-c = E_a-E_c, where E_a and E_c are the total energies per volume for the magnetization oriented along the crystallographic a and c axes, respectively. Similarly, K^b-c and K^b-a are defined as K^b-c = E_b-E_c and K^b-a = E_b-E_a, respectively. For cubic crystal systems, magnetic anisotropy constant is calculated as K^d-a = E_d-E_a, where E_d is the total energy per volume for the magnetization oriented along the body-diagonal direction of the unit cell.

Collaborative PIs: