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  1. Third-Parties
  2. MatprojStructure
  3. mp-672673

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-672673
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 30
  • Number of elements: 2
  • Element list: ['In', 'Se']
  • Chemical System: In-Se
  • Density: 3.727287401694141
  • Atomic Density: 0.02405731999945739
  • Unit Cell Volume: 1247.0216965429502
  • Molar Volume: 25.032467291185505
  • Full Formula: In12 Se18
  • Reduced Formula: In2Se3
  • Formula Anonymous: A2B3
  • Spacegroup Number: 170
  • Spacegroup Symbol: P6_5
  • Crystal System: hexagonal
  • Pointgroup: 6

Thermodynamics:

  • Final energy: -107.78133794
  • Final energy per atom: -3.592711264666667
  • 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.