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  1. Third-Parties
  2. MatprojStructure
  3. mp-705871

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-705871
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 82
  • Number of elements: 4
  • Element list: ['Ca', 'Al', 'Si', 'N']
  • Chemical System: Al-Ca-N-Si
  • Density: 3.173249455332971
  • Atomic Density: 0.08366379063984489
  • Unit Cell Volume: 980.1133724981796
  • Molar Volume: 7.198025231637013
  • Full Formula: Ca14 Al6 Si20 N42
  • Reduced Formula: Ca7Al3Si10N21
  • Formula Anonymous: A3B7C10D21
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -618.31889387
  • Final energy per atom: -7.540474315487805
  • 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.