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  1. Third-Parties
  2. MatprojStructure
  3. mp-1096815

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-1096815
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 46
  • Number of elements: 4
  • Element list: ['Ba', 'Ta', 'Nb', 'O']
  • Chemical System: Ba-Nb-O-Ta
  • Density: 7.4163765537683535
  • Atomic Density: 0.0699433318325647
  • Unit Cell Volume: 657.6752750371982
  • Molar Volume: 8.61002843618635
  • Full Formula: Ba6 Ta8 Nb2 O30
  • Reduced Formula: Ba3Ta4NbO15
  • Formula Anonymous: AB3C4D15
  • Spacegroup Number: 127
  • Spacegroup Symbol: P4/mbm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -430.9122479
  • Final energy per atom: -9.367657563043478
  • 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.