Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1189247

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-1189247
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 20
  • Number of elements: 5
  • Element list: ['K', 'Mo', 'H', 'S', 'O']
  • Chemical System: H-K-Mo-O-S
  • Density: 2.2664362231474455
  • Atomic Density: 0.03807172296628725
  • Unit Cell Volume: 525.3242680324746
  • Molar Volume: 15.81788343367765
  • Full Formula: K6 Mo2 H2 S8 O2
  • Reduced Formula: K3MoHS4O
  • Formula Anonymous: ABCD3E4
  • Spacegroup Number: 31
  • Spacegroup Symbol: Pmn2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -101.78534522
  • Final energy per atom: -5.089267261
  • 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.