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Figure 2
Total energy curves of the nine structures corresponding to seven phases in the aleksite series as a function of the atomic volume. Open black circles represent DFT-calculated total energies. Solid black lines are determined by fitting the Murnaghan equation of state (1)[link]. Seven of these are single-module structures n = 0, 2, 4, 6, 8, 10, 12, and two are the double-layer polytypes of aleksite (5.9) and saddlebackite (7.11).

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Volume 79| Part 6| December 2023| Pages 482-494
https://doi.org/10.1107/S2052520623008776
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