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  1. Third-Parties
  2. MatprojStructure
  3. mp-1204730

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-1204730
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 72
  • Number of elements: 4
  • Element list: ['Th', 'Se', 'I', 'O']
  • Chemical System: I-O-Se-Th
  • Density: 3.7016000210951203
  • Atomic Density: 0.050868246304599275
  • Unit Cell Volume: 1415.4213135020163
  • Molar Volume: 11.838703311962822
  • Full Formula: Th4 Se4 I8 O56
  • Reduced Formula: ThSe(IO7)2
  • Formula Anonymous: ABC2D14
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -385.58536579
  • Final energy per atom: -5.355352302638889
  • 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.