Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1197395

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-1197395
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 60
  • Number of elements: 5
  • Element list: ['K', 'Mn', 'H', 'S', 'O']
  • Chemical System: H-K-Mn-O-S
  • Density: 2.721542648581932
  • Atomic Density: 0.0817780421249308
  • Unit Cell Volume: 733.6932805060203
  • Molar Volume: 7.364007016455696
  • Full Formula: K4 Mn6 H12 S6 O32
  • Reduced Formula: K2Mn3H6S3O16
  • Formula Anonymous: A2B3C3D6E16
  • Spacegroup Number: 36
  • Spacegroup Symbol: Cmc2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -396.16066129
  • Final energy per atom: -6.602677688166667
  • 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.