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  1. Third-Parties
  2. MatprojStructure
  3. mp-850975

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-850975
  • 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: 54
  • Number of elements: 5
  • Element list: ['Na', 'Ni', 'C', 'S', 'O']
  • Chemical System: C-Na-Ni-O-S
  • Density: 2.6535491791267187
  • Atomic Density: 0.07910274918098276
  • Unit Cell Volume: 682.6564254606494
  • Molar Volume: 7.6130612682268115
  • Full Formula: Na8 Ni4 C8 S2 O32
  • Reduced Formula: Na4Ni2C4SO16
  • Formula Anonymous: AB2C4D4E16
  • Spacegroup Number: 70
  • Spacegroup Symbol: Fddd1
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -371.57574176
  • Final energy per atom: -6.881032254814816
  • 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.