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  1. Third-Parties
  2. MatprojStructure
  3. mp-1105914

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-1105914
  • 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: 20
  • Number of elements: 3
  • Element list: ['K', 'Ca', 'H']
  • Chemical System: Ca-H-K
  • Density: 1.5315700399330658
  • Atomic Density: 0.05610290086841192
  • Unit Cell Volume: 356.48780527248573
  • Molar Volume: 10.734098712871896
  • Full Formula: K4 Ca4 H12
  • Reduced Formula: KCaH3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -62.753542890000006
  • Final energy per atom: -3.1376771445000005
  • 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.