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. 2023 Nov 16;8(47):45003–45012. doi: 10.1021/acsomega.3c06539

Table 2. Cohesive Energies (Ecoh) for the Orthorhombic and Hexagonal Structures of Cr2B2, Fe2B2, and Zr2B2.

  Ecoh
MBene U = 0 U ≠ 0
ortho-Cr2B2 6.222 4.539
hex-Cr2B2 6.201 4.558
ortho-Fe2B2 6.901 6.235
hex-Fe2B2 6.830 6.264
ortho-Zr2B2 8.050 7.579
hex-Zr2B2 8.087 7.615