Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1212599

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-1212599
  • 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: 128
  • Number of elements: 4
  • Element list: ['K', 'Ba', 'Nb', 'S']
  • Chemical System: Ba-K-Nb-S
  • Density: 2.94613301385931
  • Atomic Density: 0.037646300831869206
  • Unit Cell Volume: 3400.0684575001465
  • Molar Volume: 15.996633472423406
  • Full Formula: K16 Ba8 Nb16 S88
  • Reduced Formula: K2BaNb2S11
  • Formula Anonymous: AB2C2D11
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -725.27238199
  • Final energy per atom: -5.666190484296875
  • 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.