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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228312

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-1228312
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 50
  • Number of elements: 4
  • Element list: ['Ba', 'Ca', 'Ta', 'O']
  • Chemical System: Ba-Ca-O-Ta
  • Density: 6.629307541317279
  • Atomic Density: 0.06440688340852856
  • Unit Cell Volume: 776.3145389733166
  • Molar Volume: 9.350150855463637
  • Full Formula: Ba10 Ca4 Ta6 O30
  • Reduced Formula: Ba5Ca2Ta3O15
  • Formula Anonymous: A2B3C5D15
  • Spacegroup Number: 87
  • Spacegroup Symbol: I4/m
  • Crystal System: tetragonal
  • Pointgroup: 4/m

Thermodynamics:

  • Final energy: -414.33786111
  • Final energy per atom: -8.2867572222
  • 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.