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  1. Third-Parties
  2. MatprojStructure
  3. mp-768876

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-768876
  • 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: 50
  • Number of elements: 5
  • Element list: ['Na', 'Bi', 'C', 'S', 'O']
  • Chemical System: Bi-C-Na-O-S
  • Density: 3.213736252059082
  • Atomic Density: 0.06047699938598447
  • Unit Cell Volume: 826.7605950633108
  • Molar Volume: 9.957737356585236
  • Full Formula: Na4 Bi4 C8 S2 O32
  • Reduced Formula: Na2Bi2C4SO16
  • Formula Anonymous: AB2C2D4E16
  • Spacegroup Number: 70
  • Spacegroup Symbol: Fddd1
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -348.31251103
  • Final energy per atom: -6.9662502206
  • 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.