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  1. Third-Parties
  2. MatprojStructure
  3. mp-707782

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-707782
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 164
  • Number of elements: 5
  • Element list: ['K', 'Zr', 'H', 'O', 'F']
  • Chemical System: F-H-K-O-Zr
  • Density: 2.736638470402029
  • Atomic Density: 0.0721668329724357
  • Unit Cell Volume: 2272.5120840849454
  • Molar Volume: 8.344748566561279
  • Full Formula: K24 Zr12 H32 O48 F48
  • Reduced Formula: K6Zr3H8(OF)12
  • Formula Anonymous: A3B6C8D12E12
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -967.70815495
  • Final energy per atom: -5.900659481402439
  • 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.