New stable structures of HeN3 predicted using first-principles calculations

Qun Wei, Chenyang Zhao, Meiguang Zhang, Haiyan Yan, Bing Wei, Xihong Peng

Research output: Contribution to journalArticlepeer-review

4 Scopus citations


Unbiased structure searching methods and first-principles density functional theory (DFT) calculations were employed to explore new stable crystal structures of helium azide under high pressure. Five new phases of HeN3 were discovered, namely, C2/m-I, P21/c, R-3c, R-3m and C2/m-II. The study of formation enthalpy of these structures reveals that the C2/m-II phase is the most energetically favorable structure with a pressure in the range of 40–98 GPa, while the R-3m phase is the most stable one with a pressure between 98–300 GPa. Electronic structure calculations from DFT demonstrate that all five newly predicted phases of HeN3 shows semiconducting characteristics. Among them, the R-3m phase under the pressure of 300 GPa has the largest band gap of 5.4 eV. Strong covalent bonding and sp3 hybridization among nitrogen atoms in the structures are revealed by a detailed analysis of electronic localization function distributions and Bader atoms-in-molecules method.

Original languageEnglish (US)
Pages (from-to)505-511
Number of pages7
JournalJournal of Alloys and Compounds
StatePublished - Sep 5 2019


  • Density of states
  • Electronic band structure
  • Formation enthalpy
  • HeN
  • Phase transition
  • Phonon dispersion

ASJC Scopus subject areas

  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry


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