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  1. Third-Parties
  2. MatprojStructure
  3. mp-556717

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-556717
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 27
  • Number of elements: 4
  • Element list: ['Tl', 'Ga', 'S', 'O']
  • Chemical System: Ga-O-S-Tl
  • Density: 4.529365922235316
  • Atomic Density: 0.043590685517929065
  • Unit Cell Volume: 619.3983801629998
  • Molar Volume: 13.815200858731766
  • Full Formula: Tl3 Ga9 S13 O2
  • Reduced Formula: Tl3Ga9S13O2
  • Formula Anonymous: A2B3C9D13
  • Spacegroup Number: 174
  • Spacegroup Symbol: P-6
  • Crystal System: hexagonal
  • Pointgroup: -6

Thermodynamics:

  • Final energy: -127.80959389
  • Final energy per atom: -4.733688662592592
  • 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.