Table 1 A table summarizing the design and discovery of materials through prototype decoration.

From: Accelerated discovery of a large family of quaternary chalcogenides with very low lattice thermal conductivity

 

Type-I

Type-II

Type-III

Total

A

Li, Na, K, Rb, Cs, In, Tl (7)

Mg, Ca, Sr, Ba, Ge, Sn, Pb, Eu (8)

Li, Na, K, Rb, Cs, In, Tl (7)

M

Cu, Ag, Au (3)

Cu, Ag, Au (3)

Mn, Fe, Co, Ni, Zn, Cd, Hg, Eu (8)

M′

Ti, Mn, Zr, Mo, Ru, Pd, Hf, W, Re, Os, Ir, Pt, Ce (13)

Sc, Y, La, Ce, Pr, Nd, Sm, Eu Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu (16)

Sc, Y, La, Ce, Pr, Nd, Sm, Eu Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu (16)

Q

S, Se, Te (3)

S, Se, Te (3)

S, Se, Te (3)

Total number of initial compositions

7 × 3 × 13 × 3 = 819

8 × 3 × 16 × 3 = 1152

7 × 8 × 16 × 3 = 2688

4659

Thermodynamically stable compounds

69

231

328

628

Thermodynamically metastable compounds

59

282

511

852

  1. Elements chosen for decorating the prototype AMM′Q3 structures and results of HT-DFT calculations are shown here. The values within the parentheses indicate the total number of elements used in each of three categories of compounds for substitutions at the A, M, M′, and Q sites. All generated initial compositions satisfy the charge neutrality criteria based on their nominal oxidation states. The numbers of predicted stable (hd = 0) and low-energy metastable (0 < hd≤ 50 meV/atom) compounds in the table exclude the experimentally known 192 AMM′Q3 compounds.