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  1. Third-Parties
  2. MatprojStructure
  3. mp-570548

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-570548
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 56
  • Number of elements: 4
  • Element list: ['Na', 'Pr', 'I', 'N']
  • Chemical System: I-N-Na-Pr
  • Density: 5.018231183097375
  • Atomic Density: 0.02815015034751127
  • Unit Cell Volume: 1989.3321814869423
  • Molar Volume: 21.392925741628986
  • Full Formula: Na4 Pr16 I28 N8
  • Reduced Formula: NaPr4I7N2
  • Formula Anonymous: AB2C4D7
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -287.05709545
  • Final energy per atom: -5.126019561607143
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.