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  1. Third-Parties
  2. MatprojStructure
  3. mp-24767

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-24767
  • 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: 88
  • Number of elements: 5
  • Element list: ['H', 'C', 'N', 'Cl', 'O']
  • Chemical System: C-Cl-H-N-O
  • Density: 1.3359116534958246
  • Atomic Density: 0.10195608691155306
  • Unit Cell Volume: 863.1166874454493
  • Molar Volume: 5.906602481933433
  • Full Formula: H48 C16 N4 Cl4 O16
  • Reduced Formula: H12C4NClO4
  • Formula Anonymous: ABC4D4E12
  • Spacegroup Number: 18
  • Spacegroup Symbol: P2_12_12
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -459.01039217
  • Final energy per atom: -5.21602718375
  • 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.