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  1. Third-Parties
  2. MatprojStructure
  3. mp-1214735

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-1214735
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 52
  • Number of elements: 6
  • Element list: ['Ba', 'Fe', 'Si', 'C', 'Cl', 'O']
  • Chemical System: Ba-C-Cl-Fe-O-Si
  • Density: 4.099406094116256
  • Atomic Density: 0.07028217495759839
  • Unit Cell Volume: 739.8746557199158
  • Molar Volume: 8.568517925965141
  • Full Formula: Ba6 Fe3 Si8 C2 Cl3 O30
  • Reduced Formula: Ba6Fe3Si8C2(ClO10)3
  • Formula Anonymous: A2B3C3D6E8F30
  • Spacegroup Number: 156
  • Spacegroup Symbol: P3m1
  • Crystal System: trigonal
  • Pointgroup: 3m1

Thermodynamics:

  • Final energy: -396.41558674
  • Final energy per atom: -7.623376668076923
  • 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.