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  1. Third-Parties
  2. MatprojStructure
  3. mp-696329

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-696329
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 4
  • Element list: ['Rb', 'Ca', 'H', 'N']
  • Chemical System: Ca-H-N-Rb
  • Density: 2.0765006434236044
  • Atomic Density: 0.07923043953814815
  • Unit Cell Volume: 277.67105834882267
  • Molar Volume: 7.60079181070356
  • Full Formula: Rb2 Ca2 H12 N6
  • Reduced Formula: RbCa(H2N)3
  • Formula Anonymous: ABC3D6
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -109.96143565
  • Final energy per atom: -4.998247075
  • 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.