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  1. Third-Parties
  2. MatprojStructure
  3. mp-1204695

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-1204695
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 75
  • Number of elements: 6
  • Element list: ['Tc', 'H', 'C', 'S', 'Cl', 'O']
  • Chemical System: C-Cl-H-O-S-Tc
  • Density: 1.6753151190348043
  • Atomic Density: 0.06368039282775115
  • Unit Cell Volume: 1177.756553777349
  • Molar Volume: 9.456820997146274
  • Full Formula: Tc3 H36 C12 S6 Cl12 O6
  • Reduced Formula: TcH12C4S2(Cl2O)2
  • Formula Anonymous: AB2C2D4E4F12
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -382.28355494
  • Final energy per atom: -5.097114065866666
  • 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.