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  1. Third-Parties
  2. MatprojStructure
  3. mp-761870

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-761870
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 68
  • Number of elements: 4
  • Element list: ['H', 'C', 'N', 'Cl']
  • Chemical System: C-Cl-H-N
  • Density: 1.5405408048692033
  • Atomic Density: 0.09700710858686798
  • Unit Cell Volume: 700.9795569683156
  • Molar Volume: 6.207937591096522
  • Full Formula: H28 C12 N24 Cl4
  • Reduced Formula: H7C3N6Cl
  • Formula Anonymous: AB3C6D7
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -443.6478986
  • Final energy per atom: -6.524233802941176
  • 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.