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  1. Third-Parties
  2. MatprojStructure
  3. mp-780402

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-780402
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 88
  • Number of elements: 3
  • Element list: ['Sc', 'Ti', 'O']
  • Chemical System: O-Sc-Ti
  • Density: 4.101684172018513
  • Atomic Density: 0.09128767349436721
  • Unit Cell Volume: 963.9855703566585
  • Molar Volume: 6.596882721928047
  • Full Formula: Sc16 Ti16 O56
  • Reduced Formula: Sc2Ti2O7
  • Formula Anonymous: A2B2C7
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -827.76663006
  • Final energy per atom: -9.406438977954545
  • 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.