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  1. Third-Parties
  2. MatprojStructure
  3. mp-1212119

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-1212119
  • 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: 31
  • Number of elements: 5
  • Element list: ['K', 'Ca', 'As', 'H', 'O']
  • Chemical System: As-Ca-H-K-O
  • Density: 1.9827840572382285
  • Atomic Density: 0.10219232925987193
  • Unit Cell Volume: 303.3495784323299
  • Molar Volume: 5.892947938084357
  • Full Formula: K1 Ca1 As1 H16 O12
  • Reduced Formula: KCaAs(H4O3)4
  • Formula Anonymous: ABCD12E16
  • Spacegroup Number: 38
  • Spacegroup Symbol: Amm2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -169.29986355
  • Final energy per atom: -5.461285920967742
  • 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.