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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228049

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-1228049
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 32
  • Number of elements: 5
  • Element list: ['Ba', 'Ca', 'Si', 'N', 'O']
  • Chemical System: Ba-Ca-N-O-Si
  • Density: 3.369037046628851
  • Atomic Density: 0.08090316704135915
  • Unit Cell Volume: 395.53457757273
  • Molar Volume: 7.4436403174691215
  • Full Formula: Ba1 Ca3 Si10 N12 O6
  • Reduced Formula: BaCa3Si10(N2O)6
  • Formula Anonymous: AB3C6D10E12
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -256.98791537
  • Final energy per atom: -8.0308723553125
  • 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.