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  1. Third-Parties
  2. MatprojStructure
  3. mp-1307582

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-1307582
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 56
  • Number of elements: 6
  • Element list: ['Na', 'Fe', 'H', 'S', 'O', 'F']
  • Chemical System: F-Fe-H-Na-O-S
  • Density: 2.5827373757231085
  • Atomic Density: 0.09470446905520782
  • Unit Cell Volume: 591.3131720041098
  • Molar Volume: 6.3588770625907864
  • Full Formula: Na4 Fe4 H16 S4 O24 F4
  • Reduced Formula: NaFeH4SO6F
  • Formula Anonymous: ABCDE4F6
  • Spacegroup Number: 11
  • Spacegroup Symbol: P12_1/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -335.91470157000003
  • Final energy per atom: -5.998476813750001
  • 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.