Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1203260

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-1203260
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 32
  • Number of elements: 5
  • Element list: ['K', 'H', 'S', 'N', 'O']
  • Chemical System: H-K-N-O-S
  • Density: 2.1038040602531467
  • Atomic Density: 0.07497571718020199
  • Unit Cell Volume: 426.80485367134156
  • Molar Volume: 8.032121580812568
  • Full Formula: K4 H8 S4 N4 O12
  • Reduced Formula: KH2SNO3
  • Formula Anonymous: ABCD2E3
  • Spacegroup Number: 57
  • Spacegroup Symbol: Pbcm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -187.55697103
  • Final energy per atom: -5.8611553446875
  • 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.