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  1. Third-Parties
  2. MatprojStructure
  3. mp-559724

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-559724
  • 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: 21
  • Number of elements: 3
  • Element list: ['Ta', 'S', 'Br']
  • Chemical System: Br-S-Ta
  • Density: 4.006163098043026
  • Atomic Density: 0.030675504140513406
  • Unit Cell Volume: 684.5853259267259
  • Molar Volume: 19.631758071243908
  • Full Formula: Ta4 S9 Br8
  • Reduced Formula: Ta4S9Br8
  • Formula Anonymous: A4B8C9
  • Spacegroup Number: 107
  • Spacegroup Symbol: I4mm
  • Crystal System: tetragonal
  • Pointgroup: 4mm

Thermodynamics:

  • Final energy: -123.8819313
  • Final energy per atom: -5.899139585714286
  • 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.