Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1223630

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-1223630
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 30
  • Number of elements: 7
  • Element list: ['K', 'Ba', 'Na', 'Ti', 'Fe', 'Si', 'O']
  • Chemical System: Ba-Fe-K-Na-O-Si-Ti
  • Density: 3.4650177952660113
  • Atomic Density: 0.0761394335836678
  • Unit Cell Volume: 394.01396343504075
  • Molar Volume: 7.909358497371028
  • Full Formula: K1 Ba1 Na2 Ti3 Fe1 Si4 O18
  • Reduced Formula: KBaNa2Ti3Fe(Si2O9)2
  • Formula Anonymous: ABCD2E3F4G18
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -241.19238085
  • Final energy per atom: -8.039746028333333
  • 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.