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  1. Third-Parties
  2. MatprojStructure
  3. mp-720856

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-720856
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 44
  • Number of elements: 4
  • Element list: ['K', 'Ca', 'H', 'N']
  • Chemical System: Ca-H-K-N
  • Density: 1.6806958462032555
  • Atomic Density: 0.08749742353739441
  • Unit Cell Volume: 502.87195006599705
  • Molar Volume: 6.882649244438921
  • Full Formula: K4 Ca4 H24 N12
  • Reduced Formula: KCa(H2N)3
  • Formula Anonymous: ABC3D6
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -220.64894788
  • Final energy per atom: -5.014748815454546
  • 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.