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  1. Third-Parties
  2. MatprojStructure
  3. mp-561052

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-561052
  • 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: 42
  • Number of elements: 7
  • Element list: ['Ba', 'Na', 'Ca', 'Ti', 'Si', 'S', 'O']
  • Chemical System: Ba-Ca-Na-O-S-Si-Ti
  • Density: 3.8893833652206826
  • Atomic Density: 0.07173143781314269
  • Unit Cell Volume: 585.5173307610004
  • Molar Volume: 8.395399483957672
  • Full Formula: Ba4 Na2 Ca1 Ti3 Si4 S2 O26
  • Reduced Formula: Ba4Na2CaTi3Si4(SO13)2
  • Formula Anonymous: AB2C2D3E4F4G26
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -325.84341573
  • Final energy per atom: -7.758176565
  • 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.