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  1. Third-Parties
  2. MatprojStructure
  3. mp-29843

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-29843
  • 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: 44
  • Number of elements: 3
  • Element list: ['Bi', 'Se', 'Cl']
  • Chemical System: Bi-Cl-Se
  • Density: 4.319094537745362
  • Atomic Density: 0.034720165404822964
  • Unit Cell Volume: 1267.2750687382375
  • Molar Volume: 17.344792830864414
  • Full Formula: Bi8 Se8 Cl28
  • Reduced Formula: Bi2Se2Cl7
  • Formula Anonymous: A2B2C7
  • Spacegroup Number: 85
  • Spacegroup Symbol: P4/n1
  • Crystal System: tetragonal
  • Pointgroup: 4/m

Thermodynamics:

  • Final energy: -159.89482545
  • Final energy per atom: -3.6339733056818186
  • 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.