Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1247316

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-1247316
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 24
  • Number of elements: 3
  • Element list: ['Ta', 'Pb', 'N']
  • Chemical System: N-Pb-Ta
  • Density: 9.07175497287264
  • Atomic Density: 0.05142842482210838
  • Unit Cell Volume: 466.6679969883644
  • Molar Volume: 11.709751525213278
  • Full Formula: Ta4 Pb8 N12
  • Reduced Formula: TaPb2N3
  • Formula Anonymous: AB2C3
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -184.81423794
  • Final energy per atom: -7.7005932475
  • 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.