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  1. Third-Parties
  2. MatprojStructure
  3. mp-559419

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-559419
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 112
  • Number of elements: 6
  • Element list: ['Ba', 'Li', 'Si', 'C', 'Cl', 'O']
  • Chemical System: Ba-C-Cl-Li-O-Si
  • Density: 3.6655213426052553
  • Atomic Density: 0.05538589665659709
  • Unit Cell Volume: 2022.1754410589563
  • Molar Volume: 10.87305816738582
  • Full Formula: Ba18 Li2 Si20 C2 Cl14 O56
  • Reduced Formula: Ba9LiSi10C(ClO4)7
  • Formula Anonymous: ABC7D9E10F28
  • Spacegroup Number: 59
  • Spacegroup Symbol: Pmmn1
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -826.56665032
  • Final energy per atom: -7.380059377857143
  • 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.