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  1. Third-Parties
  2. MatprojStructure
  3. mp-570645

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-570645
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 120
  • Number of elements: 3
  • Element list: ['Ca', 'Si', 'N']
  • Chemical System: Ca-N-Si
  • Density: 3.1166688646090006
  • Atomic Density: 0.08463736581760253
  • Unit Cell Volume: 1417.8135016466083
  • Molar Volume: 7.115227065286973
  • Full Formula: Ca16 Si40 N64
  • Reduced Formula: Ca2Si5N8
  • Formula Anonymous: A2B5C8
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -950.95110456
  • Final energy per atom: -7.924592538
  • 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.