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  1. Third-Parties
  2. MatprojStructure
  3. mp-1196787

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-1196787
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 116
  • Number of elements: 5
  • Element list: ['Tc', 'P', 'H', 'C', 'Br']
  • Chemical System: Br-C-H-P-Tc
  • Density: 1.7989338457424007
  • Atomic Density: 0.0766337023578293
  • Unit Cell Volume: 1513.6943202659818
  • Molar Volume: 7.858345055391607
  • Full Formula: Tc4 P8 H72 C24 Br8
  • Reduced Formula: TcP2H18(C3Br)2
  • Formula Anonymous: AB2C2D6E18
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -597.11693125
  • Final energy per atom: -5.147559752155172
  • 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.