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  1. Third-Parties
  2. MatprojStructure
  3. mp-30531

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-30531
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 3
  • Element list: ['Ta', 'Se', 'I']
  • Chemical System: I-Se-Ta
  • Density: 5.972564538247667
  • Atomic Density: 0.035310205157243736
  • Unit Cell Volume: 623.0493394764883
  • Molar Volume: 17.054958285238353
  • Full Formula: Ta4 Se16 I2
  • Reduced Formula: Ta2Se8I
  • Formula Anonymous: AB2C8
  • Spacegroup Number: 97
  • Spacegroup Symbol: I422
  • Crystal System: tetragonal
  • Pointgroup: 422

Thermodynamics:

  • Final energy: -126.31793298
  • Final energy per atom: -5.741724226363636
  • 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.