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  1. Third-Parties
  2. MatprojStructure
  3. mp-1025360

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-1025360
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 7
  • Number of elements: 4
  • Element list: ['Na', 'Ti', 'As', 'O']
  • Chemical System: As-Na-O-Ti
  • Density: 3.9844336171475656
  • Atomic Density: 0.05461238441990888
  • Unit Cell Volume: 128.17605519981944
  • Molar Volume: 11.027060663926322
  • Full Formula: Na2 Ti2 As2 O1
  • Reduced Formula: Na2Ti2As2O
  • Formula Anonymous: AB2C2D2
  • Spacegroup Number: 139
  • Spacegroup Symbol: I4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -42.04412655
  • Final energy per atom: -6.006303792857143
  • 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.