Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1079298

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-1079298
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 8
  • Number of elements: 2
  • Element list: ['Na', 'Tl']
  • Chemical System: Na-Tl
  • Density: 6.000719074271595
  • Atomic Density: 0.031786679973490904
  • Unit Cell Volume: 251.67774698936
  • Molar Volume: 18.9454852316199
  • Full Formula: Na4 Tl4
  • Reduced Formula: NaTl
  • Formula Anonymous: AB
  • Spacegroup Number: 194
  • Spacegroup Symbol: P6_3/mmc
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -15.14369468
  • Final energy per atom: -1.892961835
  • 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.