Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-29991

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-29991
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 104
  • Number of elements: 3
  • Element list: ['Bi', 'Te', 'Cl']
  • Chemical System: Bi-Cl-Te
  • Density: 4.407731033452568
  • Atomic Density: 0.029329568263516598
  • Unit Cell Volume: 3545.909679460466
  • Molar Volume: 20.53266078072828
  • Full Formula: Bi16 Te32 Cl56
  • Reduced Formula: Bi2Te4Cl7
  • Formula Anonymous: A2B4C7
  • Spacegroup Number: 19
  • Spacegroup Symbol: P2_12_121
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -366.72114323
  • Final energy per atom: -3.5261648387499998
  • 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.