Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1220881

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-1220881
  • 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: 10
  • Number of elements: 4
  • Element list: ['Na', 'Ti', 'Tl', 'O']
  • Chemical System: Na-O-Ti-Tl
  • Density: 5.677642819703491
  • Atomic Density: 0.08158263236477878
  • Unit Cell Volume: 122.5751083304986
  • Molar Volume: 7.381645560385112
  • Full Formula: Na1 Ti2 Tl1 O6
  • Reduced Formula: NaTi2TlO6
  • Formula Anonymous: ABC2D6
  • Spacegroup Number: 107
  • Spacegroup Symbol: I4mm
  • Crystal System: tetragonal
  • Pointgroup: 4mm

Thermodynamics:

  • Final energy: -74.50599968
  • Final energy per atom: -7.450599968000001
  • 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.