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  1. Third-Parties
  2. MatprojStructure
  3. mp-779712

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-779712
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 94
  • Number of elements: 3
  • Element list: ['Ti', 'N', 'O']
  • Chemical System: N-O-Ti
  • Density: 3.8241077775373102
  • Atomic Density: 0.08444433957835695
  • Unit Cell Volume: 1113.1592770972675
  • Molar Volume: 7.13149133508467
  • Full Formula: Ti34 N12 O48
  • Reduced Formula: Ti17(NO4)6
  • Formula Anonymous: A6B17C24
  • Spacegroup Number: 59
  • Spacegroup Symbol: Pmmn1
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -893.0499778599999
  • Final energy per atom: -9.500531679361702
  • 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.