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  1. Third-Parties
  2. MatprojStructure
  3. mp-552674

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-552674
  • 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: 4
  • Number of elements: 4
  • Element list: ['Zr', 'Ta', 'N', 'O']
  • Chemical System: N-O-Ta-Zr
  • Density: 9.4472404471769
  • Atomic Density: 0.07531006962999158
  • Unit Cell Volume: 53.1137472007732
  • Molar Volume: 7.996461548352804
  • Full Formula: Zr1 Ta1 N1 O1
  • Reduced Formula: ZrTaNO
  • Formula Anonymous: ABCD
  • Spacegroup Number: 187
  • Spacegroup Symbol: P-6m2
  • Crystal System: hexagonal
  • Pointgroup: -6m2

Thermodynamics:

  • Final energy: -39.22790167
  • Final energy per atom: -9.8069754175
  • 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.