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  1. Third-Parties
  2. MatprojStructure
  3. mp-752514

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-752514
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 24
  • Number of elements: 3
  • Element list: ['Ba', 'Sr', 'I']
  • Chemical System: Ba-I-Sr
  • Density: 3.7941362768063773
  • Atomic Density: 0.018714101661094967
  • Unit Cell Volume: 1282.4553609160928
  • Molar Volume: 32.17969459105547
  • Full Formula: Ba4 Sr4 I16
  • Reduced Formula: BaSrI4
  • Formula Anonymous: ABC4
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -86.34280772
  • Final energy per atom: -3.5976169883333333
  • 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.