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  1. Third-Parties
  2. MatprojStructure
  3. mp-569258

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-569258
  • 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: 84
  • Number of elements: 3
  • Element list: ['Ta', 'Se', 'I']
  • Chemical System: I-Se-Ta
  • Density: 5.097494951323603
  • Atomic Density: 0.026316001361141605
  • Unit Cell Volume: 3191.9742991059043
  • Molar Volume: 22.88395063275964
  • Full Formula: Ta16 Se36 I32
  • Reduced Formula: Ta4Se9I8
  • Formula Anonymous: A4B8C9
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -438.5663132600001
  • Final energy per atom: -5.221027538809524
  • 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.