Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1200158

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-1200158
  • 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: 49
  • Number of elements: 6
  • Element list: ['K', 'Ba', 'Na', 'Ti', 'Si', 'O']
  • Chemical System: Ba-K-Na-O-Si-Ti
  • Density: 2.790055474892122
  • Atomic Density: 0.06920631822736696
  • Unit Cell Volume: 708.0278398717566
  • Molar Volume: 8.701721048380527
  • Full Formula: K2 Ba1 Na2 Ti4 Si8 O32
  • Reduced Formula: K2BaNa2Ti4(SiO4)8
  • Formula Anonymous: AB2C2D4E8F32
  • Spacegroup Number: 8
  • Spacegroup Symbol: C1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -372.58292983
  • Final energy per atom: -7.603733261836735
  • 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.