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  1. Third-Parties
  2. MatprojStructure
  3. mp-573888

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-573888
  • 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: 40
  • Number of elements: 3
  • Element list: ['Ba', 'Sc', 'Cl']
  • Chemical System: Ba-Cl-Sc
  • Density: 3.207661304813634
  • Atomic Density: 0.03402190437615223
  • Unit Cell Volume: 1175.7131393279128
  • Molar Volume: 17.70077504603546
  • Full Formula: Ba8 Sc4 Cl28
  • Reduced Formula: Ba2ScCl7
  • Formula Anonymous: AB2C7
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -203.90514789
  • Final energy per atom: -5.09762869725
  • 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.