Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-707368

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-707368
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 168
  • Number of elements: 6
  • Element list: ['K', 'P', 'H', 'S', 'N', 'O']
  • Chemical System: H-K-N-O-P-S
  • Density: 1.95380284743289
  • Atomic Density: 0.09110226054697904
  • Unit Cell Volume: 1844.0815737318267
  • Molar Volume: 6.610308815437726
  • Full Formula: K8 P16 H64 S8 N56 O16
  • Reduced Formula: KP2H8SN7O2
  • Formula Anonymous: ABC2D2E7F8
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -1014.99546475
  • Final energy per atom: -6.041639671130953
  • 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.