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  1. Third-Parties
  2. MatprojStructure
  3. mp-1181454

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-1181454
  • 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: 56
  • Number of elements: 6
  • Element list: ['K', 'Tc', 'C', 'S', 'N', 'O']
  • Chemical System: C-K-N-O-S-Tc
  • Density: 2.244520347835134
  • Atomic Density: 0.04655441201062346
  • Unit Cell Volume: 1202.8935085083044
  • Molar Volume: 12.935703620584407
  • Full Formula: K8 Tc4 C8 S16 N4 O16
  • Reduced Formula: K2TcC2S4NO4
  • Formula Anonymous: ABC2D2E4F4
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -353.01731122
  • Final energy per atom: -6.3038805575
  • 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.