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  1. Third-Parties
  2. MatprojStructure
  3. mp-1217852

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-1217852
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 18
  • Number of elements: 4
  • Element list: ['Ta', 'W', 'N', 'O']
  • Chemical System: N-O-Ta-W
  • Density: 5.378328391459987
  • Atomic Density: 0.06139574423731143
  • Unit Cell Volume: 293.17993003594927
  • Molar Volume: 9.80872670379688
  • Full Formula: Ta2 W2 N2 O12
  • Reduced Formula: TaWNO6
  • Formula Anonymous: ABCD6
  • Spacegroup Number: 74
  • Spacegroup Symbol: Imma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -154.23825009
  • Final energy per atom: -8.568791671666666
  • 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.