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  1. Third-Parties
  2. MatprojStructure
  3. mp-1214563

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-1214563
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 72
  • Number of elements: 4
  • Element list: ['Ba', 'Na', 'V', 'F']
  • Chemical System: Ba-F-Na-V
  • Density: 3.8437997604368808
  • Atomic Density: 0.0640528728773804
  • Unit Cell Volume: 1124.0713611368092
  • Molar Volume: 9.401827723681471
  • Full Formula: Ba8 Na8 V8 F48
  • Reduced Formula: BaNaVF6
  • Formula Anonymous: ABCD6
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -444.06965082
  • Final energy per atom: -6.167634039166667
  • 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.