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  1. Third-Parties
  2. MatprojStructure
  3. mp-1212587

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-1212587
  • 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: 36
  • Number of elements: 5
  • Element list: ['H', 'C', 'N', 'Cl', 'O']
  • Chemical System: C-Cl-H-N-O
  • Density: 1.3834900815132534
  • Atomic Density: 0.056489357395913174
  • Unit Cell Volume: 637.288184174042
  • Molar Volume: 10.660664304946906
  • Full Formula: H6 C16 N4 Cl6 O4
  • Reduced Formula: H3C8N2Cl3O2
  • Formula Anonymous: A2B2C3D3E8
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -247.19080398
  • Final energy per atom: -6.866411221666667
  • 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.