@ all

Phase diagram of Fe5SiB2; eabovehull: 0.536119 eV/atom; predicted_stable: False

Fe5SiB2 (P-4m2)

Fe5SiB2 (requested space group: P-4m2 #115, optimized: 400 steps, cell relaxed (isotropic))

MnAlC phase diagram 4

Phase diagram of MnAlC; eabovehull: 0.239930 eV/atom; predicted_stable: False

MnAlC (Amm2)

MnAlC (requested SG: P4/mmm #123, calculated SG: Amm2 #38, optimized: 143 steps, cell relaxed (isotropic))

CrFe4SiB2 phase diagram 3

Phase diagram of CrFe4SiB2; eabovehull: 1.023191 eV/atom; predicted_stable: False

Fe4CrSiB2 (P-4m2) 1

Fe4CrSiB2 (requested space group: P-4m2 #115, optimized: 39 steps, cell relaxed (isotropic))

Fe5B2P phase diagram 14

Phase diagram of Fe5B2P; eabovehull: 0.177756 eV/atom; predicted_stable: False

Fe5PB2 (I-4m2)

Fe5PB2 (requested SG: P-4m2 #115, calculated SG: I-4m2 #119, optimized: 266 steps, cell relaxed (isotropic))

MnFe4B2P phase diagram 5

Phase diagram of MnFe4B2P; eabovehull: 0.344420 eV/atom; predicted_stable: False

Fe4MnPB2 (Pm) 1

Fe4MnPB2 (requested SG: P-4m2 #115, calculated SG: Pm #6, optimized: 161 steps, cell relaxed (isotropic))

MnFe4SiB2 phase diagram 8

Phase diagram of MnFe4SiB2; eabovehull: 0.174192 eV/atom; predicted_stable: False

Fe4MnSiB2 (P4/mmm) 5

Fe4MnSiB2 (requested SG: P-4m2 #115, calculated SG: P4/mmm #123, optimized: 44 steps, cell relaxed (isotropic))

Fe5B2P phase diagram 13

Phase diagram of Fe5B2P; eabovehull: 0.236838 eV/atom; predicted_stable: False

Fe5PB2 (Cm) 1

Fe5PB2 (requested SG: P-4m2 #115, calculated SG: Cm #8, optimized: 239 steps, cell relaxed (isotropic))

Fe5B2P phase diagram 12

Phase diagram of Fe5B2P; eabovehull: 0.319554 eV/atom; predicted_stable: False

Fe5PB2 (P-4m2) 2

Fe5PB2 (requested space group: P-4m2 #115, optimized: 101 steps, cell relaxed (isotropic))

Fe5SiB2 phase diagram 24

Phase diagram of Fe5SiB2; eabovehull: 0.318715 eV/atom; predicted_stable: False

Fe5SiB2 (Cm) 2

Fe5SiB2 (requested SG: P-4m2 #115, calculated SG: Cm #8, optimized: 387 steps, cell relaxed (isotropic))

Fe6Co2N phase diagram 10

Phase diagram of Fe6Co2N; eabovehull: 0.253307 eV/atom; predicted_stable: False

Fe4CrPB2 (Cm) - phonon dispersion

Image

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.20 THz