Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-4453

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-4453
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 12
  • Number of elements: 3
  • Element list: ['Tl', 'N', 'O']
  • Chemical System: N-O-Tl
  • Density: 5.846630846934111
  • Atomic Density: 0.05624729851201457
  • Unit Cell Volume: 213.34357946874138
  • Molar Volume: 10.706542215025054
  • Full Formula: Tl3 N3 O6
  • Reduced Formula: TlNO2
  • Formula Anonymous: ABC2
  • Spacegroup Number: 152
  • Spacegroup Symbol: P3_121
  • Crystal System: trigonal
  • Pointgroup: 321

Thermodynamics:

  • Final energy: -71.03198484
  • Final energy per atom: -5.91933207
  • 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.