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  1. Third-Parties
  2. MatprojStructure
  3. mp-555924

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-555924
  • 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: 108
  • Number of elements: 3
  • Element list: ['Ca', 'Nb', 'O']
  • Chemical System: Ca-Nb-O
  • Density: 4.380249741713402
  • Atomic Density: 0.07601772653463766
  • Unit Cell Volume: 1420.7212570450858
  • Molar Volume: 7.9220216580089335
  • Full Formula: Ca20 Nb20 O68
  • Reduced Formula: Ca5Nb5O17
  • Formula Anonymous: A5B5C17
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -932.15682381
  • Final energy per atom: -8.631081701944444
  • 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.