Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-699445

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-699445
  • 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: 78
  • Number of elements: 4
  • Element list: ['K', 'P', 'H', 'O']
  • Chemical System: H-K-O-P
  • Density: 2.331265423002349
  • Atomic Density: 0.0718101684210232
  • Unit Cell Volume: 1086.1971461017304
  • Molar Volume: 8.386195008890905
  • Full Formula: K12 P12 H12 O42
  • Reduced Formula: K2P2H2O7
  • Formula Anonymous: A2B2C2D7
  • Spacegroup Number: 11
  • Spacegroup Symbol: P12_1/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -509.30214886
  • Final energy per atom: -6.529514728974359
  • 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.