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  1. Third-Parties
  2. MatprojStructure
  3. mp-1202729

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-1202729
  • 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: 168
  • Number of elements: 4
  • Element list: ['Ca', 'H', 'N', 'O']
  • Chemical System: Ca-H-N-O
  • Density: 1.842997989005549
  • Atomic Density: 0.09869816876338074
  • Unit Cell Volume: 1702.1592406923342
  • Molar Volume: 6.101572942490451
  • Full Formula: Ca8 H64 N16 O80
  • Reduced Formula: CaH8(NO5)2
  • Formula Anonymous: AB2C8D10
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -993.25065108
  • Final energy per atom: -5.912206256428571
  • 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.