Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-863078

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-863078
  • 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: 22
  • Number of elements: 5
  • Element list: ['Na', 'Ni', 'C', 'S', 'O']
  • Chemical System: C-Na-Ni-O-S
  • Density: 2.570044493991755
  • Atomic Density: 0.07160694984434962
  • Unit Cell Volume: 307.23274832709524
  • Molar Volume: 8.409994802306464
  • Full Formula: Na2 Ni2 C2 S2 O14
  • Reduced Formula: NaNiCSO7
  • Formula Anonymous: ABCDE7
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -148.62081202
  • Final energy per atom: -6.755491455454545
  • 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.