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  1. Third-Parties
  2. MatprojStructure
  3. mp-558463

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-558463
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 80
  • Number of elements: 5
  • Element list: ['Na', 'Te', 'H', 'C', 'O']
  • Chemical System: C-H-Na-O-Te
  • Density: 1.8694148544195834
  • Atomic Density: 0.0912620915471573
  • Unit Cell Volume: 876.5961709157422
  • Molar Volume: 6.598731913664523
  • Full Formula: Na4 Te4 H48 C12 O12
  • Reduced Formula: NaTeH12(CO)3
  • Formula Anonymous: ABC3D3E12
  • Spacegroup Number: 163
  • Spacegroup Symbol: P-31c
  • Crystal System: trigonal
  • Pointgroup: -31m

Thermodynamics:

  • Final energy: -401.36772892
  • Final energy per atom: -5.0170966114999995
  • 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.