“…The low sensitivity of thermodynamic and thermoelastic properties to temperature makes pentadiamond a promising material for high anti-thermal-shock and accurate electronic device applications.carbon allotropes, e.g., 0D fullerene, 12 1D carbon nanotubes, 13 2D biphenylene, 14 and graphyne, 15 the low LTEC in 3D carbon allotropes, especially lower than that of diamond, is quite rare.Recently, a new carbon allotrope, pentadiamond, was reported in the literature. 16 Though its mechanical properties are not as novel as in the original report, [17][18][19] pentadiamond still exhibits some exciting properties, including (1) high stability both mechanically and dynamically 16 and at high temperatures up to 1100 K, 20 (2) thermal conductivity of 428-490 W m À1 K À1 at room temperature, 21,22 comparable with that of pure copper, (3) high electrical conductivity, 23 and (4) good optical and thermoelectric properties. 24,25 In the present work, the LTEC of pentadiamond is predicted, being negative at low temperature and lower than that of diamond in the temperature range of 0 K to 2000 K. The mechanism of the low LTEC is presented.…”