Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-662803

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-662803
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 174
  • Number of elements: 4
  • Element list: ['K', 'Ba', 'Ge', 'O']
  • Chemical System: Ba-Ge-K-O
  • Density: 4.492751971183854
  • Atomic Density: 0.07234001761776072
  • Unit Cell Volume: 2405.3076807280177
  • Molar Volume: 8.324770933593829
  • Full Formula: K12 Ba6 Ge48 O108
  • Reduced Formula: K2Ba(Ge4O9)2
  • Formula Anonymous: AB2C8D18
  • Spacegroup Number: 165
  • Spacegroup Symbol: P-3c1
  • Crystal System: trigonal
  • Pointgroup: -3m1

Thermodynamics:

  • Final energy: -1174.70510859
  • Final energy per atom: -6.7511787850000005
  • 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.