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  1. Third-Parties
  2. MatprojStructure
  3. mp-644129

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-644129
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 5
  • Element list: ['K', 'Ni', 'P', 'H', 'O']
  • Chemical System: H-K-Ni-O-P
  • Density: 3.1280785823356165
  • Atomic Density: 0.08937222562304929
  • Unit Cell Volume: 447.56634089779135
  • Molar Volume: 6.73826876081161
  • Full Formula: K4 Ni4 P4 H8 O20
  • Reduced Formula: KNiPH2O5
  • Formula Anonymous: ABCD2E5
  • Spacegroup Number: 31
  • Spacegroup Symbol: Pmn2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -255.81141282
  • Final energy per atom: -6.395285320499999
  • 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.