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  1. Third-Parties
  2. MatprojStructure
  3. mp-769009

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-769009
  • Created at: Sept. 4, 2022, 2:40 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', 'Y', 'Cl']
  • Chemical System: Ba-Cl-Y
  • Density: 2.66772189167357
  • Atomic Density: 0.0262621980659363
  • Unit Cell Volume: 1523.1017563561247
  • Molar Volume: 22.930832921449518
  • Full Formula: Ba8 Y4 Cl28
  • Reduced Formula: Ba2YCl7
  • Formula Anonymous: AB2C7
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -204.52981366
  • Final energy per atom: -5.1132453415
  • 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.