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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228979

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-1228979
  • 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: 50
  • Number of elements: 5
  • Element list: ['Ba', 'Ti', 'Nb', 'Ni', 'O']
  • Chemical System: Ba-Nb-Ni-O-Ti
  • Density: 5.877654665403317
  • Atomic Density: 0.07411894817964435
  • Unit Cell Volume: 674.591332284067
  • Molar Volume: 8.124967916981166
  • Full Formula: Ba10 Ti8 Nb1 Ni1 O30
  • Reduced Formula: Ba10Ti8NbNiO30
  • Formula Anonymous: ABC8D10E30
  • Spacegroup Number: 139
  • Spacegroup Symbol: I4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -412.8706833500001
  • Final energy per atom: -8.257413667000002
  • 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.