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  1. Third-Parties
  2. MatprojStructure
  3. mp-567722

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-567722
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 38
  • Number of elements: 4
  • Element list: ['Ca', 'Nb', 'Si', 'N']
  • Chemical System: Ca-N-Nb-Si
  • Density: 3.3851717951437625
  • Atomic Density: 0.06970397979466826
  • Unit Cell Volume: 545.1625590380804
  • Molar Volume: 8.63959386212929
  • Full Formula: Ca14 Nb2 Si4 N18
  • Reduced Formula: Ca7NbSi2N9
  • Formula Anonymous: AB2C7D9
  • Spacegroup Number: 11
  • Spacegroup Symbol: P12_1/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -271.24954095
  • Final energy per atom: -7.138145814473684
  • 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.