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  1. Third-Parties
  2. MatprojStructure
  3. mp-644118

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-644118
  • 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: 32
  • Number of elements: 3
  • Element list: ['H', 'N', 'Cl']
  • Chemical System: Cl-H-N
  • Density: 2.6629082918479634
  • Atomic Density: 0.1872698468606029
  • Unit Cell Volume: 170.87641463080638
  • Molar Volume: 3.2157556920963737
  • Full Formula: H20 N8 Cl4
  • Reduced Formula: H5N2Cl
  • Formula Anonymous: AB2C5
  • Spacegroup Number: 43
  • Spacegroup Symbol: Fdd2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -119.03565327
  • Final energy per atom: -3.7198641646875
  • 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.