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  1. Third-Parties
  2. MatprojStructure
  3. mp-34023

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-34023
  • 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: 4
  • Number of elements: 3
  • Element list: ['Ba', 'Nb', 'O']
  • Chemical System: Ba-Nb-O
  • Density: 5.230838186227889
  • Atomic Density: 0.032851039659198326
  • Unit Cell Volume: 121.76174761884577
  • Molar Volume: 18.3316595836071
  • Full Formula: Ba2 Nb1 O1
  • Reduced Formula: Ba2NbO
  • Formula Anonymous: ABC2
  • Spacegroup Number: 225
  • Spacegroup Symbol: Fm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -17.63513838
  • Final energy per atom: -4.408784595
  • 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.