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  1. Third-Parties
  2. MatprojStructure
  3. mp-722900

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-722900
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 160
  • Number of elements: 4
  • Element list: ['Ca', 'H', 'N', 'O']
  • Chemical System: Ca-H-N-O
  • Density: 1.9738453169966734
  • Atomic Density: 0.08669799977075031
  • Unit Cell Volume: 1845.4866366361075
  • Molar Volume: 6.946112685326008
  • Full Formula: Ca16 H48 N16 O80
  • Reduced Formula: CaH3NO5
  • Formula Anonymous: ABC3D5
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -984.24337012
  • Final energy per atom: -6.15152106325
  • 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.