Slide 3
Slide 3 text
Using oxidation states data to filter out unlikely
compounds
[A+B2+] [A+B5+] [A2+B4+] [A3+B3+] [A+B8+] [A2+B7+] [A3+B6+] [A4+B5+] Total
X- 2,535 2,535
O2- 856 2,365 2,550 5,771
N3- 90 275 700 799 1,864
1. D. W. Davies et al., SMACT: Semiconducting Materials by Analogy and Chemical Theory, JOSS (2018)
2. Y. Ding et al., Data Mining Element Charges in Inorganic Materials, JPCL (2020)
[A+B2+] [A+B5+] [A2+B4+] [A3+B3+] [A+B8+] [A2+B7+] [A3+B6+] [A4+B5+] Total
X- 321 321
O2- 116 442 1,332 1,890
N3- 12 25 182 155 374
• Including 61 metals (up to Bi) = 3660 A-B-anion chemical systems.
• Charge neutrality Σq = 0 & electrostatic qA
≤ qB
limits are applied in SMACT1
All-inclusive
oxidation states
set
Data-driven
oxidation states
set: tolerance of
5% ICSD
occurrence2
374 326
remove duplicates
279
rA
shannon ≥ rB
shannon Reduced search
space for nitride
perovskites