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  1. Third-Parties
  2. MatprojStructure
  3. mp-706605

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-706605
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 176
  • Number of elements: 5
  • Element list: ['K', 'Zr', 'H', 'C', 'O']
  • Chemical System: C-H-K-O-Zr
  • Density: 1.991895382050891
  • Atomic Density: 0.07651843056843793
  • Unit Cell Volume: 2300.0994491462543
  • Molar Volume: 7.870183320884775
  • Full Formula: K16 Zr4 H40 C32 O84
  • Reduced Formula: K4ZrH10C8O21
  • Formula Anonymous: AB4C8D10E21
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -1177.8225700500002
  • Final energy per atom: -6.69217369346591
  • 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.