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  1. Third-Parties
  2. MatprojStructure
  3. mp-1198414

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-1198414
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 55
  • Number of elements: 5
  • Element list: ['Tc', 'P', 'H', 'C', 'Br']
  • Chemical System: Br-C-H-P-Tc
  • Density: 1.445981448344986
  • Atomic Density: 0.08520191789067147
  • Unit Cell Volume: 645.5253750340966
  • Molar Volume: 7.068081222922036
  • Full Formula: Tc1 P4 H36 C12 Br2
  • Reduced Formula: TcP4H36(C6Br)2
  • Formula Anonymous: AB2C4D12E36
  • Spacegroup Number: 121
  • Spacegroup Symbol: I-42m
  • Crystal System: tetragonal
  • Pointgroup: -42m

Thermodynamics:

  • Final energy: -281.38736545
  • Final energy per atom: -5.116133917272728
  • 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.