Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-29975

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-29975
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 3
  • Element list: ['K', 'B', 'S']
  • Chemical System: B-K-S
  • Density: 1.946081431901271
  • Atomic Density: 0.036574545274527616
  • Unit Cell Volume: 765.5597571981472
  • Molar Volume: 16.465387921566666
  • Full Formula: K12 B4 S12
  • Reduced Formula: K3BS3
  • Formula Anonymous: AB3C3
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -124.81325464
  • Final energy per atom: -4.457616237142857
  • 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.