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  1. Third-Parties
  2. MatprojStructure
  3. mp-684065

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-684065
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 172
  • Number of elements: 3
  • Element list: ['Ti', 'B', 'O']
  • Chemical System: B-O-Ti
  • Density: 3.672927473986894
  • Atomic Density: 0.12115284541398912
  • Unit Cell Volume: 1419.6942664636726
  • Molar Volume: 4.970696923726269
  • Full Formula: Ti20 B48 O104
  • Reduced Formula: Ti5(B6O13)2
  • Formula Anonymous: A5B12C26
  • Spacegroup Number: 142
  • Spacegroup Symbol: I4_1/acd
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -1499.19536635
  • Final energy per atom: -8.71625212994186
  • 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.