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  1. Third-Parties
  2. MatprojStructure
  3. mp-604071

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-604071
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 168
  • Number of elements: 6
  • Element list: ['K', 'Fe', 'P', 'H', 'C', 'O']
  • Chemical System: C-Fe-H-K-O-P
  • Density: 2.3875175658889107
  • Atomic Density: 0.08527604992031518
  • Unit Cell Volume: 1970.0724899545053
  • Molar Volume: 7.061936810660545
  • Full Formula: K16 Fe8 P8 H40 C16 O80
  • Reduced Formula: K2FePH5(CO5)2
  • Formula Anonymous: ABC2D2E5F10
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -1097.80945402
  • Final energy per atom: -6.534580083452381
  • 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.