. Author manuscript; available in PMC: 2019 Apr 11.

Published in final edited form as: Phys Rev B. 2018;97:10.1103/PhysRevB.97.024115. doi: 10.1103/PhysRevB.97.024115

Table I:

Data on candidate ferroelectrics, found by starting from high symmetry (top) and low symmetry (bottom) structures. The second and third columns are space groups of the high and low symmetry structures, column four is the energy difference in meV/atom, and the last column is the polarization in μC/cm².

Composition	High-sym space grp.	Polar space grp.	ΔE(meV/atom)	Polariz.μC/cm²
SrNb₆O₁₆	Amm2	Cm	5.5	7
NaNb₆O₁₅F	Amm2	Cm	9.5	6
RbCa₂Nb₃O₁₀	P4/mmm	Pc	46.6	23
BaBi₂Ta₂O₉	I4/mmm	Cmc2₁	15.7	37
LiScAs₂O₇	C2	P1	1.6	7
YSF	P6₃/mmc	P6₃mc	11.1	1.2

CuBiW₂O₈	$P \bar{1}$	P1	P1 0.3	6
PbGa₂O₄	$P \bar{6} 2 c$	Ama2	108	23
PbAl₂O₄	$P \bar{6} 2 c$	Ama2	75	18
LiV₂O₅	Pmmn	Pmn2₁	0.4	9
NaVO₂F₂	P2₁/m	P2₁	0.3	18
SbW₂O₆	P2₁/c	P2₁	4.4	21
V₂MoO₈	Cmmm	Cmm2	84	108
Zn₂BrN	Pnma	Pna2₁	1.3	1.4
Zn₂ClN	Pnma	Pna2₁	2.4	1.5
AlAgO₂	Pnma	Pna2₁	71	0.2