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  1. Third-Parties
  2. MatprojStructure
  3. mp-1353956

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-1353956
  • 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: 39
  • Number of elements: 5
  • Element list: ['Ba', 'Ca', 'Cr', 'Cu', 'F']
  • Chemical System: Ba-Ca-Cr-Cu-F
  • Density: 4.206129886575667
  • Atomic Density: 0.067828504860646
  • Unit Cell Volume: 574.9795027934891
  • Molar Volume: 8.878480769069755
  • Full Formula: Ba4 Ca1 Cr4 Cu2 F28
  • Reduced Formula: Ba4CaCr4Cu2F28
  • Formula Anonymous: AB2C4D4E28
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -236.06454663
  • Final energy per atom: -6.052937093076923
  • 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.