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  1. Third-Parties
  2. MatprojStructure
  3. mp-1019552

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-1019552
  • 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: 67
  • Number of elements: 3
  • Element list: ['Ca', 'Si', 'N']
  • Chemical System: Ca-N-Si
  • Density: 3.0764422005871004
  • Atomic Density: 0.07782749082037195
  • Unit Cell Volume: 860.8783258172604
  • Molar Volume: 7.737806649708484
  • Full Formula: Ca16 Si17 N34
  • Reduced Formula: Ca16(SiN2)17
  • Formula Anonymous: A16B17C34
  • Spacegroup Number: 216
  • Spacegroup Symbol: F-43m
  • Crystal System: cubic
  • Pointgroup: -43m

Thermodynamics:

  • Final energy: -499.43457714
  • Final energy per atom: -7.45424742
  • 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.