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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228025

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-1228025
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 12
  • Number of elements: 4
  • Element list: ['Ba', 'Sr', 'Cl', 'F']
  • Chemical System: Ba-Cl-F-Sr
  • Density: 4.244575040495966
  • Atomic Density: 0.04275638598197693
  • Unit Cell Volume: 280.6598295061316
  • Molar Volume: 14.084774991362714
  • Full Formula: Ba3 Sr1 Cl4 F4
  • Reduced Formula: Ba3Sr(ClF)4
  • Formula Anonymous: AB3C4D4
  • Spacegroup Number: 99
  • Spacegroup Symbol: P4mm
  • Crystal System: tetragonal
  • Pointgroup: 4mm

Thermodynamics:

  • Final energy: -65.58189792
  • Final energy per atom: -5.4651581600000005
  • 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.