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  1. Third-Parties
  2. MatprojStructure
  3. mp-766336

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-766336
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 51
  • Number of elements: 3
  • Element list: ['Ba', 'Ca', 'I']
  • Chemical System: Ba-Ca-I
  • Density: 3.9826292883470362
  • Atomic Density: 0.021922499923699414
  • Unit Cell Volume: 2326.3770180181973
  • Molar Volume: 27.47013698693067
  • Full Formula: Ba6 Ca11 I34
  • Reduced Formula: Ba6Ca11I34
  • Formula Anonymous: A6B11C34
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -180.0068648
  • Final energy per atom: -3.5295463686274506
  • 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.