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  1. Third-Parties
  2. MatprojStructure
  3. mp-1201289

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-1201289
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 52
  • Number of elements: 6
  • Element list: ['K', 'Ca', 'Zr', 'H', 'C', 'O']
  • Chemical System: C-Ca-H-K-O-Zr
  • Density: 1.9598826907736449
  • Atomic Density: 0.08696933529308003
  • Unit Cell Volume: 597.9118941723996
  • Molar Volume: 6.924441516893104
  • Full Formula: K2 Ca1 Zr1 H16 C8 O24
  • Reduced Formula: K2CaZrH16(CO3)8
  • Formula Anonymous: ABC2D8E16F24
  • Spacegroup Number: 82
  • Spacegroup Symbol: I-4
  • Crystal System: tetragonal
  • Pointgroup: -4

Thermodynamics:

  • Final energy: -347.7964143
  • Final energy per atom: -6.688392582692307
  • 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.