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  1. Third-Parties
  2. MatprojStructure
  3. mp-1205005

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-1205005
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 80
  • Number of elements: 4
  • Element list: ['H', 'C', 'N', 'Cl']
  • Chemical System: C-Cl-H-N
  • Density: 1.4135552883261022
  • Atomic Density: 0.08066834663982173
  • Unit Cell Volume: 991.7148836233641
  • Molar Volume: 7.4653082787086475
  • Full Formula: H32 C16 N24 Cl8
  • Reduced Formula: H4C2N3Cl
  • Formula Anonymous: AB2C3D4
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -498.27150716
  • Final energy per atom: -6.2283938395
  • 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.