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  1. Third-Parties
  2. MatprojStructure
  3. mp-541758

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-541758
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 62
  • Number of elements: 3
  • Element list: ['Ta', 'Se', 'Br']
  • Chemical System: Br-Se-Ta
  • Density: 4.000105507002879
  • Atomic Density: 0.02804157986877354
  • Unit Cell Volume: 2211.002386104564
  • Molar Volume: 21.475754177125083
  • Full Formula: Ta4 Se34 Br24
  • Reduced Formula: Ta2Se17Br12
  • Formula Anonymous: A2B12C17
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -257.90506893
  • Final energy per atom: -4.159759176290323
  • 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.