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  1. Third-Parties
  2. MatprojStructure
  3. mp-545825

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-545825
  • 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: 5
  • Number of elements: 3
  • Element list: ['Na', 'I', 'O']
  • Chemical System: I-Na-O
  • Density: 3.396294553968841
  • Atomic Density: 0.05167697145960889
  • Unit Cell Volume: 96.75489601607242
  • Molar Volume: 11.653432060559028
  • Full Formula: Na1 I1 O3
  • Reduced Formula: NaIO3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 65
  • Spacegroup Symbol: Cmmm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -19.14926935
  • Final energy per atom: -3.82985387
  • 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.