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  1. Third-Parties
  2. MatprojStructure
  3. mp-653631

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-653631
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 160
  • Number of elements: 4
  • Element list: ['Ba', 'Na', 'Cu', 'F']
  • Chemical System: Ba-Cu-F-Na
  • Density: 4.007277166904394
  • Atomic Density: 0.07449360729854496
  • Unit Cell Volume: 2147.835308320815
  • Molar Volume: 8.084104097503717
  • Full Formula: Ba8 Na32 Cu24 F96
  • Reduced Formula: BaNa4Cu3F12
  • Formula Anonymous: AB3C4D12
  • Spacegroup Number: 206
  • Spacegroup Symbol: Ia-3
  • Crystal System: cubic
  • Pointgroup: m-3

Thermodynamics:

  • Final energy: -763.41378738
  • Final energy per atom: -4.771336171125
  • 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.