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  1. Third-Parties
  2. MatprojStructure
  3. mp-569978

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-569978
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 13
  • Number of elements: 3
  • Element list: ['Na', 'Ti', 'Cl']
  • Chemical System: Cl-Na-Ti
  • Density: 2.7348686482362785
  • Atomic Density: 0.04524617033530637
  • Unit Cell Volume: 287.3171343267449
  • Molar Volume: 13.309724812888351
  • Full Formula: Na2 Ti3 Cl8
  • Reduced Formula: Na2Ti3Cl8
  • Formula Anonymous: A2B3C8
  • Spacegroup Number: 160
  • Spacegroup Symbol: R3mH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -66.15580998
  • Final energy per atom: -5.08890846
  • 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.