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  1. Third-Parties
  2. MatprojStructure
  3. mp-863389

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-863389
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 85
  • Number of elements: 3
  • Element list: ['Nb', 'Tl', 'O']
  • Chemical System: Nb-O-Tl
  • Density: 7.427226422149385
  • Atomic Density: 0.06783465661251964
  • Unit Cell Volume: 1253.0468088831205
  • Molar Volume: 8.877675602309377
  • Full Formula: Nb16 Tl16 O53
  • Reduced Formula: Nb16Tl16O53
  • Formula Anonymous: A16B16C53
  • Spacegroup Number: 121
  • Spacegroup Symbol: I-42m
  • Crystal System: tetragonal
  • Pointgroup: -42m

Thermodynamics:

  • Final energy: -662.75990568
  • Final energy per atom: -7.797175360941176
  • 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.