Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-667314

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-667314
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 46
  • Number of elements: 3
  • Element list: ['Ba', 'Ta', 'N']
  • Chemical System: Ba-N-Ta
  • Density: 5.8563912902619375
  • Atomic Density: 0.04593439556310241
  • Unit Cell Volume: 1001.4282203149374
  • Molar Volume: 13.110308051680096
  • Full Formula: Ba18 Ta4 N24
  • Reduced Formula: Ba9(TaN6)2
  • Formula Anonymous: A2B9C12
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -324.65351622
  • Final energy per atom: -7.05768513521739
  • 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.