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  1. Third-Parties
  2. MatprojStructure
  3. mp-1105941

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-1105941
  • 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: 18
  • Number of elements: 4
  • Element list: ['Ba', 'In', 'Se', 'Cl']
  • Chemical System: Ba-Cl-In-Se
  • Density: 5.010220652864318
  • Atomic Density: 0.030925038172049647
  • Unit Cell Volume: 582.0526364384111
  • Molar Volume: 19.473349479784535
  • Full Formula: Ba6 In2 Se8 Cl2
  • Reduced Formula: Ba3InSe4Cl
  • Formula Anonymous: ABC3D4
  • Spacegroup Number: 140
  • Spacegroup Symbol: I4/mcm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -84.36140255999999
  • Final energy per atom: -4.686744586666666
  • 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.