Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-684696

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-684696
  • 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: ['Ba', 'Na', 'Ti', 'Si', 'B', 'O']
  • Chemical System: B-Ba-Na-O-Si-Ti
  • Density: 2.878800573305553
  • Atomic Density: 0.0767048867280625
  • Unit Cell Volume: 638.8119726154728
  • Molar Volume: 7.851052282170699
  • Full Formula: Ba1 Na4 Ti2 Si10 B2 O30
  • Reduced Formula: BaNa4Ti2Si10(BO15)2
  • Formula Anonymous: AB2C2D4E10F30
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -385.44899999
  • Final energy per atom: -7.8663061222448984
  • 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.