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  1. Third-Parties
  2. MatprojStructure
  3. mp-720300

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-720300
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 144
  • Number of elements: 5
  • Element list: ['H', 'C', 'S', 'N', 'Cl']
  • Chemical System: C-Cl-H-N-S
  • Density: 1.552601856729811
  • Atomic Density: 0.07542078615749144
  • Unit Cell Volume: 1909.2879739983548
  • Molar Volume: 7.984722868606467
  • Full Formula: H64 C16 S16 N32 Cl16
  • Reduced Formula: H4CSN2Cl
  • Formula Anonymous: ABCD2E4
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -801.55854304
  • Final energy per atom: -5.566378771111111
  • 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.